2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C23H21F2N5O3 — CID 170971409

IUPAC2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NC[C@H]3CC3(F)F)c(C#N)c(=O)n2c1
InChIInChI=1S/C23H21F2N5O3/c1-12-7-16(13(2)28-18-6-4-3-5-15(18)22(32)33)20-29-19(27-10-14-8-23(14,24)25)17(9-26)21(31)30(20)11-12/h3-7,11,13-14,27-28H,8,10H2,1-2H3,(H,32,33)/t13-,14-/m1/s1
InChIKeyIIJUYFFJENXBPL-ZIAGYGMSSA-N
MW453.45 g/mol
LogP3.81
Rot. Bonds7

About 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971409) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971409
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NC[C@H]3CC3(F)F)c(C#N)c(=O)n2c1
InChIInChI=1S/C23H21F2N5O3/c1-12-7-16(13(2)28-18-6-4-3-5-15(18)22(32)33)20-29-19(27-10-14-8-23(14,24)25)17(9-26)21(31)30(20)11-12/h3-7,11,13-14,27-28H,8,10H2,1-2H3,(H,32,33)/t13-,14-/m1/s1
InChIKeyIIJUYFFJENXBPL-ZIAGYGMSSA-N
XLogP3.81
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971409) is 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NC[C@H]3CC3(F)F)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is IIJUYFFJENXBPL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-12-7-16(13(2)28-18-6-4-3-5-15(18)22(32)33)20-29-19(27-10-14-8-23(14,24)25)17(9-26)21(31)30(20)11-12/h3-7,11,13-14,27-28H,8,10H2,1-2H3,(H,32,33)/t13-,14-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 453.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).