[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C19H25F3N6O4 — CID 155040546

IUPAC[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESCOc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC(F)(F)F)C3)[nH]n2)n(C)n1
InChIInChI=1S/C19H25F3N6O4/c1-10(9-19(20,21)22)23-18(30)32-12-5-4-11(6-12)13-7-15(26-25-13)24-17(29)14-8-16(31-3)27-28(14)2/h7-8,10-12H,4-6,9H2,1-3H3,(H,23,30)(H2,24,25,26,29)/t10-,11-,12+/m0/s1
InChIKeyMMSHLCXVXFWWHK-SDDRHHMPSA-N
MW458.44 g/mol
LogP3.11
Rot. Bonds7

About [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 155040546) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
PubChem CID155040546
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
SMILESCOc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC(F)(F)F)C3)[nH]n2)n(C)n1
InChIInChI=1S/C19H25F3N6O4/c1-10(9-19(20,21)22)23-18(30)32-12-5-4-11(6-12)13-7-15(26-25-13)24-17(29)14-8-16(31-3)27-28(14)2/h7-8,10-12H,4-6,9H2,1-3H3,(H,23,30)(H2,24,25,26,29)/t10-,11-,12+/m0/s1
InChIKeyMMSHLCXVXFWWHK-SDDRHHMPSA-N
XLogP3.11
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.11
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-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 155040546) is [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is COc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC(F)(F)F)C3)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
The InChIKey is MMSHLCXVXFWWHK-SDDRHHMPSA-N. The full InChI is InChI=1S/C19H25F3N6O4/c1-10(9-19(20,21)22)23-18(30)32-12-5-4-11(6-12)13-7-15(26-25-13)24-17(29)14-8-16(31-3)27-28(14)2/h7-8,10-12H,4-6,9H2,1-3H3,(H,23,30)(H2,24,25,26,29)/t10-,11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?
[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 458.44 g/mol, XLogP of 3.11, 7 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-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 155040546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).