1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C24H30FN5O — CID 171539765

IUPAC1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N(C)c2ccnc(N[C@@H]3CCCN(c4cccc(F)c4)C3)c2)C1
InChIInChI=1S/C24H30FN5O/c1-3-24(31)30-13-10-22(17-30)28(2)20-9-11-26-23(15-20)27-19-7-5-12-29(16-19)21-8-4-6-18(25)14-21/h3-4,6,8-9,11,14-15,19,22H,1,5,7,10,12-13,16-17H2,2H3,(H,26,27)/t19-,22?/m1/s1
InChIKeyRRODIOMRDIQKOB-LCQOSCCDSA-N
MW423.54 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171539765) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171539765
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N(C)c2ccnc(N[C@@H]3CCCN(c4cccc(F)c4)C3)c2)C1
InChIInChI=1S/C24H30FN5O/c1-3-24(31)30-13-10-22(17-30)28(2)20-9-11-26-23(15-20)27-19-7-5-12-29(16-19)21-8-4-6-18(25)14-21/h3-4,6,8-9,11,14-15,19,22H,1,5,7,10,12-13,16-17H2,2H3,(H,26,27)/t19-,22?/m1/s1
InChIKeyRRODIOMRDIQKOB-LCQOSCCDSA-N
XLogP3.52
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540303
1-(3-fluorophenyl)-5-[[4-[3-[1-[2-[[1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-2-pyridinyl]amino]piperidine-3-carboxamide
CID 171540106
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-ylpyrimidin-4-amine
CID 162368315
6-(4-ethylpiperazin-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyrimidin-4-amine
CID 171540065
3-[1-(3-fluorophenyl)piperidin-3-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424362
4-amino-N-[1-(3-fluorophenyl)piperidin-3-yl]pentanamide;dihydrochloride
CID 120565548
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
N-[(3R)-1-(3-methylphenyl)piperidin-3-yl]-4-morpholin-4-ylpyridin-2-amine
CID 171540040
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119884155
1-[[1-(3-fluorophenyl)piperidin-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122820
N-[1-(3-fluorophenyl)piperidin-3-yl]-2-methylquinoline-3-carboxamide
CID 86961456

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 171539765) is 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2ccnc(N[C@@H]3CCCN(c4cccc(F)c4)C3)c2)C1.
What is the InChIKey of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RRODIOMRDIQKOB-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-3-24(31)30-13-10-22(17-30)28(2)20-9-11-26-23(15-20)27-19-7-5-12-29(16-19)21-8-4-6-18(25)14-21/h3-4,6,8-9,11,14-15,19,22H,1,5,7,10,12-13,16-17H2,2H3,(H,26,27)/t19-,22?/m1/s1.
What are the key properties of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 423.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171539765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).