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

C27H32F2N6O3 — CID 146192669

IUPAC(2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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)c1ccc2c(cnn2C(F)F)c1
InChIInChI=1S/C27H32F2N6O3/c28-27(29)35-23-8-5-19(14-20(23)15-31-35)25(36)33-22(26(37)38)10-13-34-12-9-17(16-34)3-6-21-7-4-18-2-1-11-30-24(18)32-21/h4-5,7-8,14-15,17,22,27H,1-3,6,9-13,16H2,(H,30,32)(H,33,36)(H,37,38)/t17-,22+/m1/s1
InChIKeyRGYMCYCSFXQTBG-VGSWGCGISA-N
MW526.59 g/mol
LogP3.71
Rot. Bonds10

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

(2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146192669) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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(2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146192669
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name(2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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)c1ccc2c(cnn2C(F)F)c1
InChIInChI=1S/C27H32F2N6O3/c28-27(29)35-23-8-5-19(14-20(23)15-31-35)25(36)33-22(26(37)38)10-13-34-12-9-17(16-34)3-6-21-7-4-18-2-1-11-30-24(18)32-21/h4-5,7-8,14-15,17,22,27H,1-3,6,9-13,16H2,(H,30,32)(H,33,36)(H,37,38)/t17-,22+/m1/s1
InChIKeyRGYMCYCSFXQTBG-VGSWGCGISA-N
XLogP3.71
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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 (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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 (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146192669) is (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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 (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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 (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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)c1ccc2c(cnn2C(F)F)c1.
What is the InChIKey of (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is RGYMCYCSFXQTBG-VGSWGCGISA-N. The full InChI is InChI=1S/C27H32F2N6O3/c28-27(29)35-23-8-5-19(14-20(23)15-31-35)25(36)33-22(26(37)38)10-13-34-12-9-17(16-34)3-6-21-7-4-18-2-1-11-30-24(18)32-21/h4-5,7-8,14-15,17,22,27H,1-3,6,9-13,16H2,(H,30,32)(H,33,36)(H,37,38)/t17-,22+/m1/s1.
What are the key properties of (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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 526.59 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]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 146192669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).