(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid

C31H35F2N7O2 — CID 139464144

IUPAC(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1nc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C31H35F2N7O2/c32-27(33)20-40(17-4-3-9-23-13-12-21-7-6-16-35-28(21)36-23)18-14-26(31(41)42)38-30-24-10-1-2-11-25(24)37-29(39-30)22-8-5-15-34-19-22/h1-2,5,8,10-13,15,19,26-27H,3-4,6-7,9,14,16-18,20H2,(H,35,36)(H,41,42)(H,37,38,39)/t26-/m0/s1
InChIKeyPCZKSCFYEHCLNY-SANMLTNESA-N
MW575.66 g/mol
LogP5.29
Rot. Bonds14

About (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid

(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (PubChem CID 139464144) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
PubChem CID139464144
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1nc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C31H35F2N7O2/c32-27(33)20-40(17-4-3-9-23-13-12-21-7-6-16-35-28(21)36-23)18-14-26(31(41)42)38-30-24-10-1-2-11-25(24)37-29(39-30)22-8-5-15-34-19-22/h1-2,5,8,10-13,15,19,26-27H,3-4,6-7,9,14,16-18,20H2,(H,35,36)(H,41,42)(H,37,38,39)/t26-/m0/s1
InChIKeyPCZKSCFYEHCLNY-SANMLTNESA-N
XLogP5.29
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (CID 139464144) is (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1nc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?
The InChIKey is PCZKSCFYEHCLNY-SANMLTNESA-N. The full InChI is InChI=1S/C31H35F2N7O2/c32-27(33)20-40(17-4-3-9-23-13-12-21-7-6-16-35-28(21)36-23)18-14-26(31(41)42)38-30-24-10-1-2-11-25(24)37-29(39-30)22-8-5-15-34-19-22/h1-2,5,8,10-13,15,19,26-27H,3-4,6-7,9,14,16-18,20H2,(H,35,36)(H,41,42)(H,37,38,39)/t26-/m0/s1.
What are the key properties of (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?
(2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 575.66 g/mol, XLogP of 5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).