N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

C31H31FN4O2 — CID 67340479

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
SMILESCC(C)(CF)C(=O)N(CC=Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIInChI=1S/C31H31FN4O2/c1-30(2,19-32)29(38)36(26-12-11-21-8-3-4-9-23(21)26)14-6-7-20-15-22-16-31(17-25(22)34-18-20)24-10-5-13-33-27(24)35-28(31)37/h3-10,13,15,18,26H,11-12,14,16-17,19H2,1-2H3,(H,33,35,37)/t26-,31+/m1/s1
InChIKeyXJXRYTJDQYHHJA-NEEKEDPPSA-N
MW510.61 g/mol
LogP4.99
Rot. Bonds6

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide (PubChem CID 67340479) has the molecular formula C31H31FN4O2 and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
PubChem CID67340479
Molecular FormulaC31H31FN4O2
Molecular Weight510.61 g/mol
Exact Mass510.24
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide
SMILESCC(C)(CF)C(=O)N(CC=Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21
InChIInChI=1S/C31H31FN4O2/c1-30(2,19-32)29(38)36(26-12-11-21-8-3-4-9-23(21)26)14-6-7-20-15-22-16-31(17-25(22)34-18-20)24-10-5-13-33-27(24)35-28(31)37/h3-10,13,15,18,26H,11-12,14,16-17,19H2,1-2H3,(H,33,35,37)/t26-,31+/m1/s1
InChIKeyXJXRYTJDQYHHJA-NEEKEDPPSA-N
XLogP4.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide with MolForge

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(7S)-3-{[(6S)-6-(3,5-Difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-yl]methyl}-6,8-dihydrospiro[cyclopenta[g]quinoline-7,3'-pyrrolo[2,3-b]pyridin]-2'(1'H)-one
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide (CID 67340479) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide is CC(C)(CF)C(=O)N(CC=Cc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@@H]1CCc2ccccc21.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
The InChIKey is XJXRYTJDQYHHJA-NEEKEDPPSA-N. The full InChI is InChI=1S/C31H31FN4O2/c1-30(2,19-32)29(38)36(26-12-11-21-8-3-4-9-23(21)26)14-6-7-20-15-22-16-31(17-25(22)34-18-20)24-10-5-13-33-27(24)35-28(31)37/h3-10,13,15,18,26H,11-12,14,16-17,19H2,1-2H3,(H,33,35,37)/t26-,31+/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide has a molecular weight of 510.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-2,2-dimethyl-N-[3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]propanamide is sourced from PubChem (CID 67340479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).