[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid

C38H54F2N12O8 — CID 175931390

IUPAC[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid
SMILESCOCc1cc(C(=O)Nc2cc([C@@H]3CC[C@H](N(C(=O)O)C(C)C)[C@H]3F)[nH]n2)n(C)n1.COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)[C@@H]3F)[nH]n2)n(C)n1
InChIInChI=1S/2C19H27FN6O4/c1-10(2)21-19(28)30-15-6-5-12(17(15)20)13-8-16(24-23-13)22-18(27)14-7-11(9-29-4)25-26(14)3;1-10(2)26(19(28)29)14-6-5-12(17(14)20)13-8-16(23-22-13)21-18(27)15-7-11(9-30-4)24-25(15)3/h7-8,10,12,15,17H,5-6,9H2,1-4H3,(H,21,28)(H2,22,23,24,27);7-8,10,12,14,17H,5-6,9H2,1-4H3,(H,28,29)(H2,21,22,23,27)/t12-,15-,17-;12-,14-,17-/m10/s1
InChIKeyKHTVTRSAGHIZGT-CWKKKCCRSA-N
MW844.92 g/mol
LogP4.78
Rot. Bonds14

About [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid

[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid (PubChem CID 175931390) has the molecular formula C38H54F2N12O8 and a molecular weight of 844.92 g/mol. Its IUPAC name is [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid
PubChem CID175931390
Molecular FormulaC38H54F2N12O8
Molecular Weight844.92 g/mol
Exact Mass844.42
IUPAC Name[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid
SMILESCOCc1cc(C(=O)Nc2cc([C@@H]3CC[C@H](N(C(=O)O)C(C)C)[C@H]3F)[nH]n2)n(C)n1.COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)[C@@H]3F)[nH]n2)n(C)n1
InChIInChI=1S/2C19H27FN6O4/c1-10(2)21-19(28)30-15-6-5-12(17(15)20)13-8-16(24-23-13)22-18(27)14-7-11(9-29-4)25-26(14)3;1-10(2)26(19(28)29)14-6-5-12(17(14)20)13-8-16(23-22-13)21-18(27)15-7-11(9-30-4)24-25(15)3/h7-8,10,12,15,17H,5-6,9H2,1-4H3,(H,21,28)(H2,22,23,24,27);7-8,10,12,14,17H,5-6,9H2,1-4H3,(H,28,29)(H2,21,22,23,27)/t12-,15-,17-;12-,14-,17-/m10/s1
InChIKeyKHTVTRSAGHIZGT-CWKKKCCRSA-N
XLogP4.78
TPSA248.53 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.92
LogP ≤ 54.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid with MolForge

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Related Compounds

[(1R,2R,3R)-2-fluoro-3-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142938
[(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169143466
[(1S,2S,3S)-3-[3-[[6-(difluoromethyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
CID 169143086
3-(methoxymethyl)-1-methyl-N-[5-[(1S,5R)-6-(propan-2-ylcarbamoyl)-3-bicyclo[3.1.0]hexanyl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
CID 170073507
3-(methoxymethyl)-1-methyl-N-[5-[3-[2-oxo-2-(propan-2-ylamino)ethyl]cyclobutyl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
CID 164879753
[(1R,2S,3R)-2-fluoro-3-[3-[[2-(methoxymethyl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169141046
[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142117
[(1S,2S,3S)-2-fluoro-3-[3-[[8-fluoro-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169143187
[(1R,2R,4S)-2-fluoro-4-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169141951
N-[5-[(1S,3R)-3-ethyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentyl]-1H-pyrazol-3-yl]-3-(methoxymethyl)-1-methylpyrazole-5-carboxamide
CID 171719219
[(1S,2R,3S)-2-fluoro-3-[3-[[2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169141173
[(1R,2R,3R)-3-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
CID 169142028

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid (CID 175931390) is [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid is COCc1cc(C(=O)Nc2cc([C@@H]3CC[C@H](N(C(=O)O)C(C)C)[C@H]3F)[nH]n2)n(C)n1.COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)[C@@H]3F)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid?
The InChIKey is KHTVTRSAGHIZGT-CWKKKCCRSA-N. The full InChI is InChI=1S/2C19H27FN6O4/c1-10(2)21-19(28)30-15-6-5-12(17(15)20)13-8-16(24-23-13)22-18(27)14-7-11(9-29-4)25-26(14)3;1-10(2)26(19(28)29)14-6-5-12(17(14)20)13-8-16(23-22-13)21-18(27)15-7-11(9-30-4)24-25(15)3/h7-8,10,12,15,17H,5-6,9H2,1-4H3,(H,21,28)(H2,22,23,24,27);7-8,10,12,14,17H,5-6,9H2,1-4H3,(H,28,29)(H2,21,22,23,27)/t12-,15-,17-;12-,14-,17-/m10/s1.
What are the key properties of [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid?
[(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid has a molecular weight of 844.92 g/mol, XLogP of 4.78, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate;[(1S,2S,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 175931390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).