3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

C33H35F6N7O9 — CID 86618931

IUPAC3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C29H33N7O5.2C2HF3O2/c37-16-22-26(31-15-24(28(38)39)35-29(40)41-17-19-5-2-1-3-6-19)32-18-33-27(22)36-13-10-20(11-14-36)23-9-8-21-7-4-12-30-25(21)34-23;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,16,18,20,24H,4,7,10-15,17H2,(H,30,34)(H,35,40)(H,38,39)(H,31,32,33);2*(H,6,7)
InChIKeyWQCMWHPBHMLLBG-UHFFFAOYSA-N
MW787.67 g/mol
LogP4.48
Rot. Bonds10

About 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86618931) has the molecular formula C33H35F6N7O9 and a molecular weight of 787.67 g/mol. Its IUPAC name is 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID86618931
Molecular FormulaC33H35F6N7O9
Molecular Weight787.67 g/mol
Exact Mass787.24
IUPAC Name3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C29H33N7O5.2C2HF3O2/c37-16-22-26(31-15-24(28(38)39)35-29(40)41-17-19-5-2-1-3-6-19)32-18-33-27(22)36-13-10-20(11-14-36)23-9-8-21-7-4-12-30-25(21)34-23;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,16,18,20,24H,4,7,10-15,17H2,(H,30,34)(H,35,40)(H,38,39)(H,31,32,33);2*(H,6,7)
InChIKeyWQCMWHPBHMLLBG-UHFFFAOYSA-N
XLogP4.48
TPSA233.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.67
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 86618931) is 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=Cc1c(NCC(NC(=O)OCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WQCMWHPBHMLLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5.2C2HF3O2/c37-16-22-26(31-15-24(28(38)39)35-29(40)41-17-19-5-2-1-3-6-19)32-18-33-27(22)36-13-10-20(11-14-36)23-9-8-21-7-4-12-30-25(21)34-23;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,16,18,20,24H,4,7,10-15,17H2,(H,30,34)(H,35,40)(H,38,39)(H,31,32,33);2*(H,6,7).
What are the key properties of 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 787.67 g/mol, XLogP of 4.48, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-formyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86618931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).