(2S)-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 139464483

IUPAC(2S)-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
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1nc(-c2cccnc2)nc2ccccc12
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)/t27-/m0/s1
InChIKeyLNEXEMOTEQPVEF-MHZLTWQESA-N
MW589.69 g/mol
LogP5.68
Rot. Bonds15

About (2S)-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

(2S)-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 139464483) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S)-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 Name(2S)-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 CID139464483
Molecular FormulaC32H37F2N7O2
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name(2S)-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
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1nc(-c2cccnc2)nc2ccccc12
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)/t27-/m0/s1
InChIKeyLNEXEMOTEQPVEF-MHZLTWQESA-N
XLogP5.68
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-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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Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-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 139464483) is (2S)-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 (2S)-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 (2S)-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 O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1nc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of (2S)-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-MHZLTWQESA-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)/t27-/m0/s1.
What are the key properties of (2S)-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?
(2S)-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 589.69 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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 139464483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).