2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

C24H35FN4O — CID 46234698

IUPAC2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCNCC4)C3=O)c(F)c2)C1
InChIInChI=1S/C24H35FN4O/c1-18-4-2-13-28(18)20-7-15-27(17-20)19-5-6-22(21(25)16-19)29-14-3-8-24(23(29)30)9-11-26-12-10-24/h5-6,16,18,20,26H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1
InChIKeyNMXQZQXMDCSPDO-ICSRJNTNSA-N
MW414.57 g/mol
LogP3.39
Rot. Bonds3

About 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46234698) has the molecular formula C24H35FN4O and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID46234698
Molecular FormulaC24H35FN4O
Molecular Weight414.57 g/mol
Exact Mass414.28
IUPAC Name2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCNCC4)C3=O)c(F)c2)C1
InChIInChI=1S/C24H35FN4O/c1-18-4-2-13-28(18)20-7-15-27(17-20)19-5-6-22(21(25)16-19)29-14-3-8-24(23(29)30)9-11-26-12-10-24/h5-6,16,18,20,26H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1
InChIKeyNMXQZQXMDCSPDO-ICSRJNTNSA-N
XLogP3.39
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-1-[3-(1-methylcyclopropyl)propanoyl]-3-piperidinamine
CID 24818997
2,2,3,3-tetramethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 25264792
tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46208234
tert-butyl 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46233886
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234223
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234541
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234542
2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234703
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234851
9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234852
9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234853
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 46234854

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 46234698) is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCNCC4)C3=O)c(F)c2)C1.
What is the InChIKey of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is NMXQZQXMDCSPDO-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H35FN4O/c1-18-4-2-13-28(18)20-7-15-27(17-20)19-5-6-22(21(25)16-19)29-14-3-8-24(23(29)30)9-11-26-12-10-24/h5-6,16,18,20,26H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 414.57 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46234698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).