[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate

C17H21F2N5O3S — CID 154616861

IUPAC[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCC(F)F)C3)[nH]n2)s1
InChIInChI=1S/C17H21F2N5O3S/c1-9-20-7-12(28-9)5-16(25)22-15-6-13(23-24-15)10-2-3-11(4-10)27-17(26)21-8-14(18)19/h6-7,10-11,14H,2-5,8H2,1H3,(H,21,26)(H2,22,23,24,25)/t10-,11+/m0/s1
InChIKeyDDRZWBVDFCLJLX-WDEREUQCSA-N
MW413.45 g/mol
LogP2.98
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate

[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (PubChem CID 154616861) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
PubChem CID154616861
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCC(F)F)C3)[nH]n2)s1
InChIInChI=1S/C17H21F2N5O3S/c1-9-20-7-12(28-9)5-16(25)22-15-6-13(23-24-15)10-2-3-11(4-10)27-17(26)21-8-14(18)19/h6-7,10-11,14H,2-5,8H2,1H3,(H,21,26)(H2,22,23,24,25)/t10-,11+/m0/s1
InChIKeyDDRZWBVDFCLJLX-WDEREUQCSA-N
XLogP2.98
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (CID 154616861) is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCC(F)F)C3)[nH]n2)s1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The InChIKey is DDRZWBVDFCLJLX-WDEREUQCSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-9-20-7-12(28-9)5-16(25)22-15-6-13(23-24-15)10-2-3-11(4-10)27-17(26)21-8-14(18)19/h6-7,10-11,14H,2-5,8H2,1H3,(H,21,26)(H2,22,23,24,25)/t10-,11+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate has a molecular weight of 413.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 154616861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).