N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide

C27H30FN3O2 — CID 167540525

IUPACN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
SMILESCCC(CC)N1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)C2=C1CN=C2C
InChIInChI=1S/C27H30FN3O2/c1-5-21(6-2)31-22-15-29-17(4)23(22)24(18-10-12-20(28)13-11-18)25(27(31)33)30-26(32)19-9-7-8-16(3)14-19/h7-14,21,24-25H,5-6,15H2,1-4H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyBDALILPTOBWHHO-DQEYMECFSA-N
MW447.55 g/mol
LogP4.78
Rot. Bonds6

About N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide

N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (PubChem CID 167540525) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
PubChem CID167540525
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC NameN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
SMILESCCC(CC)N1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)C2=C1CN=C2C
InChIInChI=1S/C27H30FN3O2/c1-5-21(6-2)31-22-15-29-17(4)23(22)24(18-10-12-20(28)13-11-18)25(27(31)33)30-26(32)19-9-7-8-16(3)14-19/h7-14,21,24-25H,5-6,15H2,1-4H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyBDALILPTOBWHHO-DQEYMECFSA-N
XLogP4.78
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (CID 167540525) is N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is CCC(CC)N1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)C2=C1CN=C2C.
What is the InChIKey of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The InChIKey is BDALILPTOBWHHO-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-5-21(6-2)31-22-15-29-17(4)23(22)24(18-10-12-20(28)13-11-18)25(27(31)33)30-26(32)19-9-7-8-16(3)14-19/h7-14,21,24-25H,5-6,15H2,1-4H3,(H,30,32)/t24-,25-/m0/s1.
What are the key properties of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide has a molecular weight of 447.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-pentan-3-yl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 167540525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).