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

C25H34F2N6O2 — CID 139464393

IUPAC(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncc(C2CC2)cn1
InChIInChI=1S/C25H34F2N6O2/c26-22(27)16-33(12-2-1-5-20-9-8-18-4-3-11-28-23(18)31-20)13-10-21(24(34)35)32-25-29-14-19(15-30-25)17-6-7-17/h8-9,14-15,17,21-22H,1-7,10-13,16H2,(H,28,31)(H,34,35)(H,29,30,32)/t21-/m0/s1
InChIKeyHRDIRQDRRJCNJC-NRFANRHFSA-N
MW488.58 g/mol
LogP3.95
Rot. Bonds14

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

(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464393) has the molecular formula C25H34F2N6O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139464393
Molecular FormulaC25H34F2N6O2
Molecular Weight488.58 g/mol
Exact Mass488.27
IUPAC Name(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncc(C2CC2)cn1
InChIInChI=1S/C25H34F2N6O2/c26-22(27)16-33(12-2-1-5-20-9-8-18-4-3-11-28-23(18)31-20)13-10-21(24(34)35)32-25-29-14-19(15-30-25)17-6-7-17/h8-9,14-15,17,21-22H,1-7,10-13,16H2,(H,28,31)(H,34,35)(H,29,30,32)/t21-/m0/s1
InChIKeyHRDIRQDRRJCNJC-NRFANRHFSA-N
XLogP3.95
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464393) is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncc(C2CC2)cn1.
What is the InChIKey of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is HRDIRQDRRJCNJC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34F2N6O2/c26-22(27)16-33(12-2-1-5-20-9-8-18-4-3-11-28-23(18)31-20)13-10-21(24(34)35)32-25-29-14-19(15-30-25)17-6-7-17/h8-9,14-15,17,21-22H,1-7,10-13,16H2,(H,28,31)(H,34,35)(H,29,30,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 488.58 g/mol, XLogP of 3.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139464393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).