4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid

C27H34N6O4 — CID 175249123

IUPAC4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(-c3cn(C4CCN(C(=O)O)CC4)nc3C(C)(C)C)cnc2N)c1
InChIInChI=1S/C27H34N6O4/c1-27(2,3)23-22(16-33(31-23)19-8-10-32(11-9-19)26(35)36)18-13-21(24(28)29-15-18)25(34)30-14-17-6-5-7-20(12-17)37-4/h5-7,12-13,15-16,19H,8-11,14H2,1-4H3,(H2,28,29)(H,30,34)(H,35,36)
InChIKeyDBPSBBBSAPNUOV-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.08
Rot. Bonds6

About 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175249123) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175249123
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(-c3cn(C4CCN(C(=O)O)CC4)nc3C(C)(C)C)cnc2N)c1
InChIInChI=1S/C27H34N6O4/c1-27(2,3)23-22(16-33(31-23)19-8-10-32(11-9-19)26(35)36)18-13-21(24(28)29-15-18)25(34)30-14-17-6-5-7-20(12-17)37-4/h5-7,12-13,15-16,19H,8-11,14H2,1-4H3,(H2,28,29)(H,30,34)(H,35,36)
InChIKeyDBPSBBBSAPNUOV-UHFFFAOYSA-N
XLogP4.08
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
CID 175249156
tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
4-amino-N-[(3-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 81242597
2-amino-N-[(3-methoxyphenyl)methyl]-6-[(2S)-oxolane-2-carbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 92621093
2-amino-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]pyridine-3-carboxamide
CID 58104552
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
2-cyclopropyl-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 9377696
N-[(3-methoxyphenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92637888
3,5-diamino-N-[(3-methoxyphenyl)methyl]benzamide
CID 61102924
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
2-[(3S)-1-benzoylpiperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639400

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid (CID 175249123) is 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid is COc1cccc(CNC(=O)c2cc(-c3cn(C4CCN(C(=O)O)CC4)nc3C(C)(C)C)cnc2N)c1.
What is the InChIKey of 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is DBPSBBBSAPNUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-27(2,3)23-22(16-33(31-23)19-8-10-32(11-9-19)26(35)36)18-13-21(24(28)29-15-18)25(34)30-14-17-6-5-7-20(12-17)37-4/h5-7,12-13,15-16,19H,8-11,14H2,1-4H3,(H2,28,29)(H,30,34)(H,35,36).
What are the key properties of 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 506.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[(3-methoxyphenyl)methylcarbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175249123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).