[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate

C22H26F2N4O4 — CID 154616394

IUPAC[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate
SMILESO=C(Cc1cc(F)cc(F)c1)Nc1cc([C@H]2CC[C@@H](OC(=O)NC3CCOCC3)C2)[nH]n1
InChIInChI=1S/C22H26F2N4O4/c23-15-7-13(8-16(24)11-15)9-21(29)26-20-12-19(27-28-20)14-1-2-18(10-14)32-22(30)25-17-3-5-31-6-4-17/h7-8,11-12,14,17-18H,1-6,9-10H2,(H,25,30)(H2,26,27,28,29)/t14-,18+/m0/s1
InChIKeyBSVZAJPXJRGNOW-KBXCAEBGSA-N
MW448.47 g/mol
LogP3.41
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate

[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate (PubChem CID 154616394) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate
PubChem CID154616394
Molecular FormulaC22H26F2N4O4
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate
SMILESO=C(Cc1cc(F)cc(F)c1)Nc1cc([C@H]2CC[C@@H](OC(=O)NC3CCOCC3)C2)[nH]n1
InChIInChI=1S/C22H26F2N4O4/c23-15-7-13(8-16(24)11-15)9-21(29)26-20-12-19(27-28-20)14-1-2-18(10-14)32-22(30)25-17-3-5-31-6-4-17/h7-8,11-12,14,17-18H,1-6,9-10H2,(H,25,30)(H2,26,27,28,29)/t14-,18+/m0/s1
InChIKeyBSVZAJPXJRGNOW-KBXCAEBGSA-N
XLogP3.41
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate (CID 154616394) is [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate is O=C(Cc1cc(F)cc(F)c1)Nc1cc([C@H]2CC[C@@H](OC(=O)NC3CCOCC3)C2)[nH]n1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate?
The InChIKey is BSVZAJPXJRGNOW-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c23-15-7-13(8-16(24)11-15)9-21(29)26-20-12-19(27-28-20)14-1-2-18(10-14)32-22(30)25-17-3-5-31-6-4-17/h7-8,11-12,14,17-18H,1-6,9-10H2,(H,25,30)(H2,26,27,28,29)/t14-,18+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate?
[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate has a molecular weight of 448.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(oxan-4-yl)carbamate is sourced from PubChem (CID 154616394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).