N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide

C30H25F5N4O2 — CID 58379673

IUPACN-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C30H25F5N4O2/c1-17(19-11-21(31)13-22(32)12-19)39(27(41)29(6-7-29)30(33,34)35)9-3-4-18-10-20-14-28(15-24(20)37-16-18)23-5-2-8-36-25(23)38-26(28)40/h2-5,8,10-13,16-17H,6-7,9,14-15H2,1H3,(H,36,38,40)/b4-3+/t17-,28+/m1/s1
InChIKeyIENHCDUZUNPICI-RXPOHSHGSA-N
MW568.55 g/mol
LogP5.69
Rot. Bonds6

About N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 58379673) has the molecular formula C30H25F5N4O2 and a molecular weight of 568.55 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID58379673
Molecular FormulaC30H25F5N4O2
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC NameN-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESC[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C30H25F5N4O2/c1-17(19-11-21(31)13-22(32)12-19)39(27(41)29(6-7-29)30(33,34)35)9-3-4-18-10-20-14-28(15-24(20)37-16-18)23-5-2-8-36-25(23)38-26(28)40/h2-5,8,10-13,16-17H,6-7,9,14-15H2,1H3,(H,36,38,40)/b4-3+/t17-,28+/m1/s1
InChIKeyIENHCDUZUNPICI-RXPOHSHGSA-N
XLogP5.69
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide (CID 58379673) is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide is C[C@H](c1cc(F)cc(F)c1)N(C/C=C/c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is IENHCDUZUNPICI-RXPOHSHGSA-N. The full InChI is InChI=1S/C30H25F5N4O2/c1-17(19-11-21(31)13-22(32)12-19)39(27(41)29(6-7-29)30(33,34)35)9-3-4-18-10-20-14-28(15-24(20)37-16-18)23-5-2-8-36-25(23)38-26(28)40/h2-5,8,10-13,16-17H,6-7,9,14-15H2,1H3,(H,36,38,40)/b4-3+/t17-,28+/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-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-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58379673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).