(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

C23H24F2N2O2 — CID 158050820

IUPAC(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESO=C(Cc1cc2c(cn1)C(C(F)F)=NC2)C[C@H](COCC1CC1)c1ccccc1
InChIInChI=1S/C23H24F2N2O2/c24-23(25)22-21-12-26-19(8-17(21)11-27-22)10-20(28)9-18(14-29-13-15-6-7-15)16-4-2-1-3-5-16/h1-5,8,12,15,18,23H,6-7,9-11,13-14H2/t18-/m1/s1
InChIKeyFJLOWSAEDOFDFU-GOSISDBHSA-N
MW398.45 g/mol
LogP4.36
Rot. Bonds10

About (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 158050820) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID158050820
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESO=C(Cc1cc2c(cn1)C(C(F)F)=NC2)C[C@H](COCC1CC1)c1ccccc1
InChIInChI=1S/C23H24F2N2O2/c24-23(25)22-21-12-26-19(8-17(21)11-27-22)10-20(28)9-18(14-29-13-15-6-7-15)16-4-2-1-3-5-16/h1-5,8,12,15,18,23H,6-7,9-11,13-14H2/t18-/m1/s1
InChIKeyFJLOWSAEDOFDFU-GOSISDBHSA-N
XLogP4.36
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753
(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 147938915
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
[1-bromo-3-(cyclopropylmethoxy)propan-2-yl]benzene
CID 65016411
4-cyclopropyl-1-(3-cyclopropyl-1H-pyrrolo[3,4-c]pyridin-6-yl)butan-2-one
CID 149023190
(4S)-5-(2-methoxyethoxy)-1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 158816453
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
N-[(1R)-1-phenylethyl]-2-(3-phenylmethoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)acetamide
CID 158141525

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 158050820) is (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is O=C(Cc1cc2c(cn1)C(C(F)F)=NC2)C[C@H](COCC1CC1)c1ccccc1.
What is the InChIKey of (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is FJLOWSAEDOFDFU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c24-23(25)22-21-12-26-19(8-17(21)11-27-22)10-20(28)9-18(14-29-13-15-6-7-15)16-4-2-1-3-5-16/h1-5,8,12,15,18,23H,6-7,9-11,13-14H2/t18-/m1/s1.
What are the key properties of (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 398.45 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 158050820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).