3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid

C31H29F4N7O5 — CID 175271297

IUPAC3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(C#N)c(-c3cc(C(=O)O)ccc3F)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28FN7O3.C2HF3O2/c1-15(2)23-25(16(3)7-8-33-23)37-27-21(26(35-29(37)40)36-10-9-32-14-17(36)4)12-19(13-31)24(34-27)20-11-18(28(38)39)5-6-22(20)30;3-2(4,5)1(6)7/h5-8,11-12,15,17,32H,9-10,14H2,1-4H3,(H,38,39);(H,6,7)/t17-;/m0./s1
InChIKeyKDDOAORRGOJTCJ-LMOVPXPDSA-N
MW655.61 g/mol
LogP4.41
Rot. Bonds5

About 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid

3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175271297) has the molecular formula C31H29F4N7O5 and a molecular weight of 655.61 g/mol. Its IUPAC name is 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID175271297
Molecular FormulaC31H29F4N7O5
Molecular Weight655.61 g/mol
Exact Mass655.22
IUPAC Name3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(C#N)c(-c3cc(C(=O)O)ccc3F)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28FN7O3.C2HF3O2/c1-15(2)23-25(16(3)7-8-33-23)37-27-21(26(35-29(37)40)36-10-9-32-14-17(36)4)12-19(13-31)24(34-27)20-11-18(28(38)39)5-6-22(20)30;3-2(4,5)1(6)7/h5-8,11-12,15,17,32H,9-10,14H2,1-4H3,(H,38,39);(H,6,7)/t17-;/m0./s1
InChIKeyKDDOAORRGOJTCJ-LMOVPXPDSA-N
XLogP4.41
TPSA174.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.61
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid (CID 175271297) is 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(C#N)c(-c3cc(C(=O)O)ccc3F)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KDDOAORRGOJTCJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C29H28FN7O3.C2HF3O2/c1-15(2)23-25(16(3)7-8-33-23)37-27-21(26(35-29(37)40)36-10-9-32-14-17(36)4)12-19(13-31)24(34-27)20-11-18(28(38)39)5-6-22(20)30;3-2(4,5)1(6)7/h5-8,11-12,15,17,32H,9-10,14H2,1-4H3,(H,38,39);(H,6,7)/t17-;/m0./s1.
What are the key properties of 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 655.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyano-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175271297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).