N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide

C26H35N7O2 — CID 170118176

IUPACN-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
SMILESN#CCC1(n2cc(C(N)O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C26H35N7O2/c27-12-9-26(33-18-22(23(28)34)24(30-33)29-25(35)20-5-6-20)10-15-31(16-11-26)17-19-3-7-21(8-4-19)32-13-1-2-14-32/h3-4,7-8,18,20,23,34H,1-2,5-6,9-11,13-17,28H2,(H,29,30,35)
InChIKeyDPCHBOUQWYPRAR-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.69
Rot. Bonds8

About N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide

N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide (PubChem CID 170118176) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
PubChem CID170118176
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC NameN-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
SMILESN#CCC1(n2cc(C(N)O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C26H35N7O2/c27-12-9-26(33-18-22(23(28)34)24(30-33)29-25(35)20-5-6-20)10-15-31(16-11-26)17-19-3-7-21(8-4-19)32-13-1-2-14-32/h3-4,7-8,18,20,23,34H,1-2,5-6,9-11,13-17,28H2,(H,29,30,35)
InChIKeyDPCHBOUQWYPRAR-UHFFFAOYSA-N
XLogP2.69
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 166883184
1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 145394791
1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159738804
N-[4-[amino(hydroxy)methyl]-2-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3,4-dihydropyrazol-5-yl]cyclopropanecarboxamide
CID 166883325
1-[(4-cyanophenyl)methyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86865530
1-[4-(cyanomethyl)-1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90330897
1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane
CID 161388617
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride
CID 157131382
1-[4-(cyanomethyl)-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-formamidopyrazole-4-carboxamide
CID 166883091
1-[(4-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 100522699
1-[1-[(3-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160575655
3-(cyclopropanecarbonylamino)-1-[1-[(4-imidazol-1-ylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[1-(trifluoromethyl)pyrazol-3-yl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160964701

Frequently Asked Questions

What is the IUPAC name of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide (CID 170118176) is N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide is N#CCC1(n2cc(C(N)O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
The InChIKey is DPCHBOUQWYPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c27-12-9-26(33-18-22(23(28)34)24(30-33)29-25(35)20-5-6-20)10-15-31(16-11-26)17-19-3-7-21(8-4-19)32-13-1-2-14-32/h3-4,7-8,18,20,23,34H,1-2,5-6,9-11,13-17,28H2,(H,29,30,35).
What are the key properties of N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino(hydroxy)methyl]-1-[4-(cyanomethyl)-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170118176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).