N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide

C30H43FN6O — CID 171540232

IUPACN-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCN1CCN(c2ccnc(N(C(C)C)[C@@H]3CCCN(c4cccc(F)c4)C3)c2)CC1
InChIInChI=1S/C30H43FN6O/c1-4-30(38)33-13-5-6-15-34-17-19-35(20-18-34)27-12-14-32-29(22-27)37(24(2)3)28-11-8-16-36(23-28)26-10-7-9-25(31)21-26/h4,7,9-10,12,14,21-22,24,28H,1,5-6,8,11,13,15-20,23H2,2-3H3,(H,33,38)/t28-/m1/s1
InChIKeyWVXHPVPOFADSEE-MUUNZHRXSA-N
MW522.71 g/mol
LogP4.31
Rot. Bonds11

About N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide

N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide (PubChem CID 171540232) has the molecular formula C30H43FN6O and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide
PubChem CID171540232
Molecular FormulaC30H43FN6O
Molecular Weight522.71 g/mol
Exact Mass522.35
IUPAC NameN-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCN1CCN(c2ccnc(N(C(C)C)[C@@H]3CCCN(c4cccc(F)c4)C3)c2)CC1
InChIInChI=1S/C30H43FN6O/c1-4-30(38)33-13-5-6-15-34-17-19-35(20-18-34)27-12-14-32-29(22-27)37(24(2)3)28-11-8-16-36(23-28)26-10-7-9-25(31)21-26/h4,7,9-10,12,14,21-22,24,28H,1,5-6,8,11,13,15-20,23H2,2-3H3,(H,33,38)/t28-/m1/s1
InChIKeyWVXHPVPOFADSEE-MUUNZHRXSA-N
XLogP4.31
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171539765
2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]butyl]acetamide
CID 176910988
2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[4-[6-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]octyl]acetamide
CID 176911003
4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
2-[[1-(3-fluorophenyl)piperidin-3-yl]-methylamino]ethanol
CID 117005019
4-amino-N-[1-(3-fluorophenyl)piperidin-3-yl]pentanamide;dihydrochloride
CID 120565548
4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540303
6-(4-ethylpiperazin-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyrimidin-4-amine
CID 171540065
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119884155
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 112822352
N-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-3,4-dihydronaphthalene-2-carboxamide
CID 11509733

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide (CID 171540232) is N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide is C=CC(=O)NCCCCN1CCN(c2ccnc(N(C(C)C)[C@@H]3CCCN(c4cccc(F)c4)C3)c2)CC1.
What is the InChIKey of N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide?
The InChIKey is WVXHPVPOFADSEE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H43FN6O/c1-4-30(38)33-13-5-6-15-34-17-19-35(20-18-34)27-12-14-32-29(22-27)37(24(2)3)28-11-8-16-36(23-28)26-10-7-9-25(31)21-26/h4,7,9-10,12,14,21-22,24,28H,1,5-6,8,11,13,15-20,23H2,2-3H3,(H,33,38)/t28-/m1/s1.
What are the key properties of N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide?
N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide has a molecular weight of 522.71 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-propan-2-ylamino]-4-pyridinyl]piperazin-1-yl]butyl]prop-2-enamide is sourced from PubChem (CID 171540232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).