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

C18H22F3N5O3S — CID 154616839

IUPAC[(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)s1
InChIInChI=1S/C18H22F3N5O3S/c1-10-9-23-16(30-10)8-15(27)24-14-7-13(25-26-14)11-2-3-12(6-11)29-17(28)22-5-4-18(19,20)21/h7,9,11-12H,2-6,8H2,1H3,(H,22,28)(H2,24,25,26,27)/t11-,12+/m0/s1
InChIKeyWMUVTCABHQNXJL-NWDGAFQWSA-N
MW445.47 g/mol
LogP3.67
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 154616839) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID154616839
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)s1
InChIInChI=1S/C18H22F3N5O3S/c1-10-9-23-16(30-10)8-15(27)24-14-7-13(25-26-14)11-2-3-12(6-11)29-17(28)22-5-4-18(19,20)21/h7,9,11-12H,2-6,8H2,1H3,(H,22,28)(H2,24,25,26,27)/t11-,12+/m0/s1
InChIKeyWMUVTCABHQNXJL-NWDGAFQWSA-N
XLogP3.67
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.67
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-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (CID 154616839) is [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is Cc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)s1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is WMUVTCABHQNXJL-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H22F3N5O3S/c1-10-9-23-16(30-10)8-15(27)24-14-7-13(25-26-14)11-2-3-12(6-11)29-17(28)22-5-4-18(19,20)21/h7,9,11-12H,2-6,8H2,1H3,(H,22,28)(H2,24,25,26,27)/t11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
[(1R,3S)-3-[3-[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 445.47 g/mol, XLogP of 3.67, 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-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 154616839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).