[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate

C19H25F3N6O4 — CID 154664712

IUPAC[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)n(C)n1
InChIInChI=1S/C19H25F3N6O4/c1-28-15(8-12(27-28)10-31-2)17(29)24-16-9-14(25-26-16)11-3-4-13(7-11)32-18(30)23-6-5-19(20,21)22/h8-9,11,13H,3-7,10H2,1-2H3,(H,23,30)(H2,24,25,26,29)/t11-,13+/m0/s1
InChIKeyKRWYGLHNFATZGF-WCQYABFASA-N
MW458.44 g/mol
LogP2.86
Rot. Bonds8

About [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate

[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 154664712) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID154664712
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)n(C)n1
InChIInChI=1S/C19H25F3N6O4/c1-28-15(8-12(27-28)10-31-2)17(29)24-16-9-14(25-26-16)11-3-4-13(7-11)32-18(30)23-6-5-19(20,21)22/h8-9,11,13H,3-7,10H2,1-2H3,(H,23,30)(H2,24,25,26,29)/t11-,13+/m0/s1
InChIKeyKRWYGLHNFATZGF-WCQYABFASA-N
XLogP2.86
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (CID 154664712) is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is KRWYGLHNFATZGF-WCQYABFASA-N. The full InChI is InChI=1S/C19H25F3N6O4/c1-28-15(8-12(27-28)10-31-2)17(29)24-16-9-14(25-26-16)11-3-4-13(7-11)32-18(30)23-6-5-19(20,21)22/h8-9,11,13H,3-7,10H2,1-2H3,(H,23,30)(H2,24,25,26,29)/t11-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 458.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 154664712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).