(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid

C30H38F2N6O3 — CID 139463498

IUPAC(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(-c2ccncc2)ccn1
InChIInChI=1S/C30H38F2N6O3/c31-27(32)21-41-19-18-38(16-2-1-5-25-7-6-23-4-3-12-35-29(23)36-25)17-11-26(30(39)40)37-28-20-24(10-15-34-28)22-8-13-33-14-9-22/h6-10,13-15,20,26-27H,1-5,11-12,16-19,21H2,(H,34,37)(H,35,36)(H,39,40)/t26-/m0/s1
InChIKeyKYOSBPNMRFXACG-SANMLTNESA-N
MW568.67 g/mol
LogP4.76
Rot. Bonds17

About (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid (PubChem CID 139463498) has the molecular formula C30H38F2N6O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid
PubChem CID139463498
Molecular FormulaC30H38F2N6O3
Molecular Weight568.67 g/mol
Exact Mass568.30
IUPAC Name(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(-c2ccncc2)ccn1
InChIInChI=1S/C30H38F2N6O3/c31-27(32)21-41-19-18-38(16-2-1-5-25-7-6-23-4-3-12-35-29(23)36-25)17-11-26(30(39)40)37-28-20-24(10-15-34-28)22-8-13-33-14-9-22/h6-10,13-15,20,26-27H,1-5,11-12,16-19,21H2,(H,34,37)(H,35,36)(H,39,40)/t26-/m0/s1
InChIKeyKYOSBPNMRFXACG-SANMLTNESA-N
XLogP4.76
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid (CID 139463498) is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)F)Nc1cc(-c2ccncc2)ccn1.
What is the InChIKey of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?
The InChIKey is KYOSBPNMRFXACG-SANMLTNESA-N. The full InChI is InChI=1S/C30H38F2N6O3/c31-27(32)21-41-19-18-38(16-2-1-5-25-7-6-23-4-3-12-35-29(23)36-25)17-11-26(30(39)40)37-28-20-24(10-15-34-28)22-8-13-33-14-9-22/h6-10,13-15,20,26-27H,1-5,11-12,16-19,21H2,(H,34,37)(H,35,36)(H,39,40)/t26-/m0/s1.
What are the key properties of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid?
(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid has a molecular weight of 568.67 g/mol, XLogP of 4.76, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 139463498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).