3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid

C21H27F2N5O3 — CID 155025452

IUPAC3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
SMILESCc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](N(C(=O)O)C(C)C(C)(F)F)C3)[nH]n2)cn1
InChIInChI=1S/C21H27F2N5O3/c1-12-4-5-14(11-24-12)8-19(29)25-18-10-17(26-27-18)15-6-7-16(9-15)28(20(30)31)13(2)21(3,22)23/h4-5,10-11,13,15-16H,6-9H2,1-3H3,(H,30,31)(H2,25,26,27,29)/t13?,15-,16+/m0/s1
InChIKeyNEIYXCPKDGAXPS-PXWJKWRZSA-N
MW435.48 g/mol
LogP3.95
Rot. Bonds7

About 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid

3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid (PubChem CID 155025452) has the molecular formula C21H27F2N5O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
PubChem CID155025452
Molecular FormulaC21H27F2N5O3
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid
SMILESCc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](N(C(=O)O)C(C)C(C)(F)F)C3)[nH]n2)cn1
InChIInChI=1S/C21H27F2N5O3/c1-12-4-5-14(11-24-12)8-19(29)25-18-10-17(26-27-18)15-6-7-16(9-15)28(20(30)31)13(2)21(3,22)23/h4-5,10-11,13,15-16H,6-9H2,1-3H3,(H,30,31)(H2,25,26,27,29)/t13?,15-,16+/m0/s1
InChIKeyNEIYXCPKDGAXPS-PXWJKWRZSA-N
XLogP3.95
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The IUPAC name of 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid (CID 155025452) is 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid.
What is the SMILES notation for 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The canonical SMILES for 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid is Cc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](N(C(=O)O)C(C)C(C)(F)F)C3)[nH]n2)cn1.
What is the InChIKey of 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
The InChIKey is NEIYXCPKDGAXPS-PXWJKWRZSA-N. The full InChI is InChI=1S/C21H27F2N5O3/c1-12-4-5-14(11-24-12)8-19(29)25-18-10-17(26-27-18)15-6-7-16(9-15)28(20(30)31)13(2)21(3,22)23/h4-5,10-11,13,15-16H,6-9H2,1-3H3,(H,30,31)(H2,25,26,27,29)/t13?,15-,16+/m0/s1.
What are the key properties of 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid?
3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid has a molecular weight of 435.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl-[(1R,3S)-3-[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamic acid is sourced from PubChem (CID 155025452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).