N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide

C29H23F2N5O2 — CID 167662067

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
SMILESNc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc4ncccc4n3)ccc12
InChIInChI=1S/C29H23F2N5O2/c30-21-7-4-18(15-22(21)31)16-26(36-29(38)25-9-8-23-24(35-25)2-1-12-33-23)27(37)10-5-17-3-6-20-19(14-17)11-13-34-28(20)32/h1-4,6-9,11-15,26H,5,10,16H2,(H2,32,34)(H,36,38)/t26-/m0/s1
InChIKeySCBBUEOEDMABBO-SANMLTNESA-N
MW511.53 g/mol
LogP4.58
Rot. Bonds8

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide (PubChem CID 167662067) has the molecular formula C29H23F2N5O2 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
PubChem CID167662067
Molecular FormulaC29H23F2N5O2
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide
SMILESNc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc4ncccc4n3)ccc12
InChIInChI=1S/C29H23F2N5O2/c30-21-7-4-18(15-22(21)31)16-26(36-29(38)25-9-8-23-24(35-25)2-1-12-33-23)27(37)10-5-17-3-6-20-19(14-17)11-13-34-28(20)32/h1-4,6-9,11-15,26H,5,10,16H2,(H2,32,34)(H,36,38)/t26-/m0/s1
InChIKeySCBBUEOEDMABBO-SANMLTNESA-N
XLogP4.58
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide (CID 167662067) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide is Nc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccc4ncccc4n3)ccc12.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide?
The InChIKey is SCBBUEOEDMABBO-SANMLTNESA-N. The full InChI is InChI=1S/C29H23F2N5O2/c30-21-7-4-18(15-22(21)31)16-26(36-29(38)25-9-8-23-24(35-25)2-1-12-33-23)27(37)10-5-17-3-6-20-19(14-17)11-13-34-28(20)32/h1-4,6-9,11-15,26H,5,10,16H2,(H2,32,34)(H,36,38)/t26-/m0/s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1,5-naphthyridine-2-carboxamide is sourced from PubChem (CID 167662067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).