N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide

C31H27F2N5O3 — CID 58379672

IUPACN-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIInChI=1S/C31H27F2N5O3/c1-17-27(19(3)41-37-17)29(39)38(18(2)21-11-23(32)13-24(33)12-21)9-5-6-20-10-22-14-31(15-26(22)35-16-20)25-7-4-8-34-28(25)36-30(31)40/h4-8,10-13,16,18H,9,14-15H2,1-3H3,(H,34,36,40)/b6-5+/t18-,31+/m1/s1
InChIKeyQEHHKXFWVQCUTL-MPLHWRLUSA-N
MW555.59 g/mol
LogP5.27
Rot. Bonds6

About N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide (PubChem CID 58379672) has the molecular formula C31H27F2N5O3 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide
PubChem CID58379672
Molecular FormulaC31H27F2N5O3
Molecular Weight555.59 g/mol
Exact Mass555.21
IUPAC NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1
InChIInChI=1S/C31H27F2N5O3/c1-17-27(19(3)41-37-17)29(39)38(18(2)21-11-23(32)13-24(33)12-21)9-5-6-20-10-22-14-31(15-26(22)35-16-20)25-7-4-8-34-28(25)36-30(31)40/h4-8,10-13,16,18H,9,14-15H2,1-3H3,(H,34,36,40)/b6-5+/t18-,31+/m1/s1
InChIKeyQEHHKXFWVQCUTL-MPLHWRLUSA-N
XLogP5.27
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide (CID 58379672) is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)[C@H](C)c1cc(F)cc(F)c1.
What is the InChIKey of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide?
The InChIKey is QEHHKXFWVQCUTL-MPLHWRLUSA-N. The full InChI is InChI=1S/C31H27F2N5O3/c1-17-27(19(3)41-37-17)29(39)38(18(2)21-11-23(32)13-24(33)12-21)9-5-6-20-10-22-14-31(15-26(22)35-16-20)25-7-4-8-34-28(25)36-30(31)40/h4-8,10-13,16,18H,9,14-15H2,1-3H3,(H,34,36,40)/b6-5+/t18-,31+/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide?
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide has a molecular weight of 555.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-3,5-dimethyl-N-[(E)-3-[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl]prop-2-enyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58379672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).