(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid

C25H37F2N5O3 — CID 152706445

IUPAC(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC(NCc2ccc3c(n2)NCCC3)CC1)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C25H37F2N5O3/c26-25(27)10-5-18(6-11-25)23(33)31-21(24(34)35)9-15-32-13-7-19(8-14-32)29-16-20-4-3-17-2-1-12-28-22(17)30-20/h3-4,18-19,21,29H,1-2,5-16H2,(H,28,30)(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyZSRBTMDYNSWCQR-NRFANRHFSA-N
MW493.60 g/mol
LogP2.78
Rot. Bonds9

About (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid

(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid (PubChem CID 152706445) has the molecular formula C25H37F2N5O3 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid
PubChem CID152706445
Molecular FormulaC25H37F2N5O3
Molecular Weight493.60 g/mol
Exact Mass493.29
IUPAC Name(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC(NCc2ccc3c(n2)NCCC3)CC1)C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C25H37F2N5O3/c26-25(27)10-5-18(6-11-25)23(33)31-21(24(34)35)9-15-32-13-7-19(8-14-32)29-16-20-4-3-17-2-1-12-28-22(17)30-20/h3-4,18-19,21,29H,1-2,5-16H2,(H,28,30)(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyZSRBTMDYNSWCQR-NRFANRHFSA-N
XLogP2.78
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid (CID 152706445) is (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid is O=C(N[C@@H](CCN1CCC(NCc2ccc3c(n2)NCCC3)CC1)C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid?
The InChIKey is ZSRBTMDYNSWCQR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H37F2N5O3/c26-25(27)10-5-18(6-11-25)23(33)31-21(24(34)35)9-15-32-13-7-19(8-14-32)29-16-20-4-3-17-2-1-12-28-22(17)30-20/h3-4,18-19,21,29H,1-2,5-16H2,(H,28,30)(H,31,33)(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid?
(2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid has a molecular weight of 493.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-difluorocyclohexanecarbonyl)amino]-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 152706445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).