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

C32H35F6N7O8 — CID 87086963

IUPAC3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(NCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CC(c3ccc4c(n3)NCCC4)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N7O4.2C2HF3O2/c1-17-24(30-13-23(27(36)37)34-28(38)39-16-19-7-4-3-5-8-19)31-18(2)32-26(17)35-14-21(15-35)22-11-10-20-9-6-12-29-25(20)33-22;2*3-2(4,5)1(6)7/h3-5,7-8,10-11,21,23H,6,9,12-16H2,1-2H3,(H,29,33)(H,34,38)(H,36,37)(H,30,31,32);2*(H,6,7)
InChIKeyGOMXUBGUMIOPQT-UHFFFAOYSA-N
MW759.66 g/mol
LogP4.51
Rot. Bonds9

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

3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87086963) has the molecular formula C32H35F6N7O8 and a molecular weight of 759.66 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87086963
Molecular FormulaC32H35F6N7O8
Molecular Weight759.66 g/mol
Exact Mass759.25
IUPAC Name3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(NCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CC(c3ccc4c(n3)NCCC4)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N7O4.2C2HF3O2/c1-17-24(30-13-23(27(36)37)34-28(38)39-16-19-7-4-3-5-8-19)31-18(2)32-26(17)35-14-21(15-35)22-11-10-20-9-6-12-29-25(20)33-22;2*3-2(4,5)1(6)7/h3-5,7-8,10-11,21,23H,6,9,12-16H2,1-2H3,(H,29,33)(H,34,38)(H,36,37)(H,30,31,32);2*(H,6,7)
InChIKeyGOMXUBGUMIOPQT-UHFFFAOYSA-N
XLogP4.51
TPSA216.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.66
LogP ≤ 54.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-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-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87086963) is 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is Cc1nc(NCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c(N2CC(c3ccc4c(n3)NCCC4)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GOMXUBGUMIOPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4.2C2HF3O2/c1-17-24(30-13-23(27(36)37)34-28(38)39-16-19-7-4-3-5-8-19)31-18(2)32-26(17)35-14-21(15-35)22-11-10-20-9-6-12-29-25(20)33-22;2*3-2(4,5)1(6)7/h3-5,7-8,10-11,21,23H,6,9,12-16H2,1-2H3,(H,29,33)(H,34,38)(H,36,37)(H,30,31,32);2*(H,6,7).
What are the key properties of 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 759.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)azetidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87086963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).