N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C27H31F3N6O2 — CID 130303763

IUPACN-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCC(=O)NCc1cc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C27H31F3N6O2/c1-15(37)31-13-16-9-23(30)26(35-24(16)21-14-32-25-20(21)10-17(28)11-22(25)29)33-18-5-4-6-19(12-18)34-27(38)36-7-2-3-8-36/h9-11,14,18-19,32H,2-8,12-13H2,1H3,(H,31,37)(H,33,35)(H,34,38)/t18-,19+/m0/s1
InChIKeyWPVNIGWVPWEMNA-RBUKOAKNSA-N
MW528.58 g/mol
LogP4.81
Rot. Bonds6

About N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 130303763) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID130303763
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC NameN-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCC(=O)NCc1cc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C27H31F3N6O2/c1-15(37)31-13-16-9-23(30)26(35-24(16)21-14-32-25-20(21)10-17(28)11-22(25)29)33-18-5-4-6-19(12-18)34-27(38)36-7-2-3-8-36/h9-11,14,18-19,32H,2-8,12-13H2,1H3,(H,31,37)(H,33,35)(H,34,38)/t18-,19+/m0/s1
InChIKeyWPVNIGWVPWEMNA-RBUKOAKNSA-N
XLogP4.81
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 130303763) is N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide is CC(=O)NCc1cc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12.
What is the InChIKey of N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is WPVNIGWVPWEMNA-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-15(37)31-13-16-9-23(30)26(35-24(16)21-14-32-25-20(21)10-17(28)11-22(25)29)33-18-5-4-6-19(12-18)34-27(38)36-7-2-3-8-36/h9-11,14,18-19,32H,2-8,12-13H2,1H3,(H,31,37)(H,33,35)(H,34,38)/t18-,19+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 130303763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).