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

C18H22F3N5O4S — CID 154616604

IUPAC[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCOc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)s1
InChIInChI=1S/C18H22F3N5O4S/c1-29-16-9-23-15(31-16)8-14(27)24-13-7-12(25-26-13)10-2-3-11(6-10)30-17(28)22-5-4-18(19,20)21/h7,9-11H,2-6,8H2,1H3,(H,22,28)(H2,24,25,26,27)/t10-,11+/m0/s1
InChIKeyDBXFMLAKTQSASY-WDEREUQCSA-N
MW461.47 g/mol
LogP3.37
Rot. Bonds8

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

[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (PubChem CID 154616604) has the molecular formula C18H22F3N5O4S and a molecular weight of 461.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(5-methoxy-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-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
PubChem CID154616604
Molecular FormulaC18H22F3N5O4S
Molecular Weight461.47 g/mol
Exact Mass461.13
IUPAC Name[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate
SMILESCOc1cnc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCC(F)(F)F)C3)[nH]n2)s1
InChIInChI=1S/C18H22F3N5O4S/c1-29-16-9-23-15(31-16)8-14(27)24-13-7-12(25-26-13)10-2-3-11(6-10)30-17(28)22-5-4-18(19,20)21/h7,9-11H,2-6,8H2,1H3,(H,22,28)(H2,24,25,26,27)/t10-,11+/m0/s1
InChIKeyDBXFMLAKTQSASY-WDEREUQCSA-N
XLogP3.37
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.37
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-[[2-(5-methoxy-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-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate (CID 154616604) is [(1R,3S)-3-[3-[[2-(5-methoxy-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-methoxy-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-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is COc1cnc(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-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
The InChIKey is DBXFMLAKTQSASY-WDEREUQCSA-N. The full InChI is InChI=1S/C18H22F3N5O4S/c1-29-16-9-23-15(31-16)8-14(27)24-13-7-12(25-26-13)10-2-3-11(6-10)30-17(28)22-5-4-18(19,20)21/h7,9-11H,2-6,8H2,1H3,(H,22,28)(H2,24,25,26,27)/t10-,11+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate?
[(1R,3S)-3-[3-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate has a molecular weight of 461.47 g/mol, XLogP of 3.37, 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-[[2-(5-methoxy-1,3-thiazol-2-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3,3-trifluoropropyl)carbamate is sourced from PubChem (CID 154616604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).