4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

C24H31FN4O2 — CID 139426654

IUPAC4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2N[C@@H](C)c2ccc(C(O)NC3CCCCC3)c(F)c2)C1=O
InChIInChI=1S/C24H31FN4O2/c1-3-29-14-20-18(24(29)31)11-12-26-22(20)27-15(2)16-9-10-19(21(25)13-16)23(30)28-17-7-5-4-6-8-17/h9-13,15,17,23,28,30H,3-8,14H2,1-2H3,(H,26,27)/t15-,23?/m0/s1
InChIKeyFLNNTPLYSACDCQ-NGMICRHFSA-N
MW426.54 g/mol
LogP4.28
Rot. Bonds7

About 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one

4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 139426654) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID139426654
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCCN1Cc2c(ccnc2N[C@@H](C)c2ccc(C(O)NC3CCCCC3)c(F)c2)C1=O
InChIInChI=1S/C24H31FN4O2/c1-3-29-14-20-18(24(29)31)11-12-26-22(20)27-15(2)16-9-10-19(21(25)13-16)23(30)28-17-7-5-4-6-8-17/h9-13,15,17,23,28,30H,3-8,14H2,1-2H3,(H,26,27)/t15-,23?/m0/s1
InChIKeyFLNNTPLYSACDCQ-NGMICRHFSA-N
XLogP4.28
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176768
2-ethyl-4-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229166
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228771
2-ethyl-4-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176751
2-ethyl-4-[1-[3-fluoro-4-[(1-methyl-2,3-dihydroindol-5-yl)oxy]phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229087
4-[1-[4-(2-tert-butyl-5-fluoro-4-pyridinyl)-2,5-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228949
4-[1-[2,5-difluoro-4-[4-(1,1,1-trifluorobut-2-en-2-yl)-2-pyridinyl]phenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174229217
4-[1-[4-(2-tert-butyl-4-pyridinyl)-2,3-difluorophenyl]ethylamino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228879
4-[1-[4-(2-tert-butyl-4-pyridinyl)-3-fluorophenyl]ethylamino]-2-(1,3-difluoropropan-2-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 174228791
2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134177155
2-[(4-methoxyphenyl)methyl]-4-(1-phenylethylamino)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134176581
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one (CID 139426654) is 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is CCN1Cc2c(ccnc2N[C@@H](C)c2ccc(C(O)NC3CCCCC3)c(F)c2)C1=O.
What is the InChIKey of 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is FLNNTPLYSACDCQ-NGMICRHFSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-3-29-14-20-18(24(29)31)11-12-26-22(20)27-15(2)16-9-10-19(21(25)13-16)23(30)28-17-7-5-4-6-8-17/h9-13,15,17,23,28,30H,3-8,14H2,1-2H3,(H,26,27)/t15-,23?/m0/s1.
What are the key properties of 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 426.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-[(cyclohexylamino)-hydroxymethyl]-3-fluorophenyl]ethyl]amino]-2-ethyl-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 139426654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).