1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid

C28H35ClFN5O2 — CID 172777863

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCCCc1c(C)c(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)nc(Nc2cc(C)[nH]n2)c1C
InChIInChI=1S/C28H35ClFN5O2/c1-5-7-21-18(3)23(31-26(19(21)4)32-24-14-17(2)33-34-24)15-28(27(36)37)10-12-35(13-11-28)16-20-8-6-9-22(29)25(20)30/h6,8-9,14H,5,7,10-13,15-16H2,1-4H3,(H,36,37)(H2,31,32,33,34)
InChIKeyNVTDUZXQHFTLTM-UHFFFAOYSA-N
MW528.07 g/mol
LogP6.13
Rot. Bonds9

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 172777863) has the molecular formula C28H35ClFN5O2 and a molecular weight of 528.07 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid
PubChem CID172777863
Molecular FormulaC28H35ClFN5O2
Molecular Weight528.07 g/mol
Exact Mass527.25
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid
SMILESCCCc1c(C)c(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)nc(Nc2cc(C)[nH]n2)c1C
InChIInChI=1S/C28H35ClFN5O2/c1-5-7-21-18(3)23(31-26(19(21)4)32-24-14-17(2)33-34-24)15-28(27(36)37)10-12-35(13-11-28)16-20-8-6-9-22(29)25(20)30/h6,8-9,14H,5,7,10-13,15-16H2,1-4H3,(H,36,37)(H2,31,32,33,34)
InChIKeyNVTDUZXQHFTLTM-UHFFFAOYSA-N
XLogP6.13
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 172777863) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid is CCCc1c(C)c(CC2(C(=O)O)CCN(Cc3cccc(Cl)c3F)CC2)nc(Nc2cc(C)[nH]n2)c1C.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NVTDUZXQHFTLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN5O2/c1-5-7-21-18(3)23(31-26(19(21)4)32-24-14-17(2)33-34-24)15-28(27(36)37)10-12-35(13-11-28)16-20-8-6-9-22(29)25(20)30/h6,8-9,14H,5,7,10-13,15-16H2,1-4H3,(H,36,37)(H2,31,32,33,34).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 528.07 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3,5-dimethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-propyl-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 172777863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).