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

C16H19F2N5O4 — CID 154616893

IUPAC[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESO=C(Cc1ccno1)Nc1cc([C@H]2CC[C@@H](OC(=O)NCC(F)F)C2)[nH]n1
InChIInChI=1S/C16H19F2N5O4/c17-13(18)8-19-16(25)26-10-2-1-9(5-10)12-7-14(23-22-12)21-15(24)6-11-3-4-20-27-11/h3-4,7,9-10,13H,1-2,5-6,8H2,(H,19,25)(H2,21,22,23,24)/t9-,10+/m0/s1
InChIKeyILWCZEGYWJLMFX-VHSXEESVSA-N
MW383.36 g/mol
LogP2.21
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (PubChem CID 154616893) has the molecular formula C16H19F2N5O4 and a molecular weight of 383.36 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
PubChem CID154616893
Molecular FormulaC16H19F2N5O4
Molecular Weight383.36 g/mol
Exact Mass383.14
IUPAC Name[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
SMILESO=C(Cc1ccno1)Nc1cc([C@H]2CC[C@@H](OC(=O)NCC(F)F)C2)[nH]n1
InChIInChI=1S/C16H19F2N5O4/c17-13(18)8-19-16(25)26-10-2-1-9(5-10)12-7-14(23-22-12)21-15(24)6-11-3-4-20-27-11/h3-4,7,9-10,13H,1-2,5-6,8H2,(H,19,25)(H2,21,22,23,24)/t9-,10+/m0/s1
InChIKeyILWCZEGYWJLMFX-VHSXEESVSA-N
XLogP2.21
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.21
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-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate (CID 154616893) is [(1R,3S)-3-[3-[[2-(1,2-oxazol-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-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is O=C(Cc1ccno1)Nc1cc([C@H]2CC[C@@H](OC(=O)NCC(F)F)C2)[nH]n1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
The InChIKey is ILWCZEGYWJLMFX-VHSXEESVSA-N. The full InChI is InChI=1S/C16H19F2N5O4/c17-13(18)8-19-16(25)26-10-2-1-9(5-10)12-7-14(23-22-12)21-15(24)6-11-3-4-20-27-11/h3-4,7,9-10,13H,1-2,5-6,8H2,(H,19,25)(H2,21,22,23,24)/t9-,10+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate?
[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate has a molecular weight of 383.36 g/mol, XLogP of 2.21, 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-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 154616893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).