(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C25H36F2N4O3 — CID 146192729

IUPAC(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C25H36F2N4O3/c26-25(27)11-7-19(8-12-25)23(32)30-21(24(33)34)10-15-31-14-9-17(16-31)3-5-20-6-4-18-2-1-13-28-22(18)29-20/h4,6,17,19,21H,1-3,5,7-16H2,(H,28,29)(H,30,32)(H,33,34)/t17-,21-/m1/s1
InChIKeyIPTHHKDYSUSKFC-DYESRHJHSA-N
MW478.58 g/mol
LogP3.48
Rot. Bonds9

About (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146192729) has the molecular formula C25H36F2N4O3 and a molecular weight of 478.58 g/mol. Its IUPAC name is (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146192729
Molecular FormulaC25H36F2N4O3
Molecular Weight478.58 g/mol
Exact Mass478.28
IUPAC Name(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(N[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C25H36F2N4O3/c26-25(27)11-7-19(8-12-25)23(32)30-21(24(33)34)10-15-31-14-9-17(16-31)3-5-20-6-4-18-2-1-13-28-22(18)29-20/h4,6,17,19,21H,1-3,5,7-16H2,(H,28,29)(H,30,32)(H,33,34)/t17-,21-/m1/s1
InChIKeyIPTHHKDYSUSKFC-DYESRHJHSA-N
XLogP3.48
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146192729) is (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(N[C@H](CCN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is IPTHHKDYSUSKFC-DYESRHJHSA-N. The full InChI is InChI=1S/C25H36F2N4O3/c26-25(27)11-7-19(8-12-25)23(32)30-21(24(33)34)10-15-31-14-9-17(16-31)3-5-20-6-4-18-2-1-13-28-22(18)29-20/h4,6,17,19,21H,1-3,5,7-16H2,(H,28,29)(H,30,32)(H,33,34)/t17-,21-/m1/s1.
What are the key properties of (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 478.58 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146192729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).