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

C32H37F2N7O2 — CID 139464486

IUPAC4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
SMILESC1CC2=C(NC1)N=C(C=C2)CCCCN(CCC(C(=O)O)NC3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5)CCC(F)F
InChIInChI=1S/C32H37F2N7O2/c33-28(34)15-20-41(18-4-3-9-24-13-12-22-7-6-17-36-29(22)37-24)19-14-27(32(42)43)39-31-25-10-1-2-11-26(25)38-30(40-31)23-8-5-16-35-21-23/h1-2,5,8,10-13,16,21,27-28H,3-4,6-7,9,14-15,17-20H2,(H,36,37)(H,42,43)(H,38,39,40)
InChIKeyLNEXEMOTEQPVEF-UHFFFAOYSA-N
MW589.70 g/mol
LogP3.70
Rot. Bonds15

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

4-[3,3-Difluoropropyl-[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 139464486) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-[3,3-difluoropropyl-[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 Name4-[3,3-Difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
PubChem CID139464486
Molecular FormulaC32H37F2N7O2
Molecular Weight589.70 g/mol
Exact Mass589.30
IUPAC Name4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid
SMILESC1CC2=C(NC1)N=C(C=C2)CCCCN(CCC(C(=O)O)NC3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5)CCC(F)F
InChIInChI=1S/C32H37F2N7O2/c33-28(34)15-20-41(18-4-3-9-24-13-12-22-7-6-17-36-29(22)37-24)19-14-27(32(42)43)39-31-25-10-1-2-11-26(25)38-30(40-31)23-8-5-16-35-21-23/h1-2,5,8,10-13,16,21,27-28H,3-4,6-7,9,14-15,17-20H2,(H,36,37)(H,42,43)(H,38,39,40)
InChIKeyLNEXEMOTEQPVEF-UHFFFAOYSA-N
XLogP3.70
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity842

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3,3-Difluoropropyl-[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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Related Compounds

Bexotegras
CID 135390719
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463293
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463413
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
CID 139463877
(2S)-2-[(7-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464179
3-(4-(4-(Trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-2-yl)propanoic acid
CID 9892415
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(quinolin-4-yl)piperazine-1-carboxamide
CID 73671366
1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
CID 119098913
N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 127024758
US11458138, Example 29
CID 135368368
US11458138, Example 84
CID 135368370
US11458138, Example 31
CID 135368543

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-Difluoropropyl-[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 4-[3,3-Difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid (CID 139464486) is 4-[3,3-difluoropropyl-[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 4-[3,3-Difluoropropyl-[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 4-[3,3-Difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid is C1CC2=C(NC1)N=C(C=C2)CCCCN(CCC(C(=O)O)NC3=NC(=NC4=CC=CC=C43)C5=CN=CC=C5)CCC(F)F.
What is the InChIKey of 4-[3,3-Difluoropropyl-[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 LNEXEMOTEQPVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c33-28(34)15-20-41(18-4-3-9-24-13-12-22-7-6-17-36-29(22)37-24)19-14-27(32(42)43)39-31-25-10-1-2-11-26(25)38-30(40-31)23-8-5-16-35-21-23/h1-2,5,8,10-13,16,21,27-28H,3-4,6-7,9,14-15,17-20H2,(H,36,37)(H,42,43)(H,38,39,40).
What are the key properties of 4-[3,3-Difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]butanoic acid?
4-[3,3-Difluoropropyl-[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 589.70 g/mol, XLogP of 3.70, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-Difluoropropyl-[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 139464486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).