N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide

C33H34ClF2N7O3 — CID 153292404

IUPACN-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC(=O)C(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H34ClF2N7O3/c1-7-25(44)41-15-20(6)42(16-19(41)5)30-22-14-23(34)27(21-10-8-9-11-24(21)38-32(45)29(35)36)39-31(22)43(33(46)40-30)28-18(4)12-13-37-26(28)17(2)3/h7-14,17,19-20,29H,1,15-16H2,2-6H3,(H,38,45)/t19-,20+/m1/s1
InChIKeyGTELCFRUNVGLNR-UXHICEINSA-N
MW650.13 g/mol
LogP5.74
Rot. Bonds7

About N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide

N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide (PubChem CID 153292404) has the molecular formula C33H34ClF2N7O3 and a molecular weight of 650.13 g/mol. Its IUPAC name is N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide
PubChem CID153292404
Molecular FormulaC33H34ClF2N7O3
Molecular Weight650.13 g/mol
Exact Mass649.24
IUPAC NameN-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC(=O)C(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H34ClF2N7O3/c1-7-25(44)41-15-20(6)42(16-19(41)5)30-22-14-23(34)27(21-10-8-9-11-24(21)38-32(45)29(35)36)39-31(22)43(33(46)40-30)28-18(4)12-13-37-26(28)17(2)3/h7-14,17,19-20,29H,1,15-16H2,2-6H3,(H,38,45)/t19-,20+/m1/s1
InChIKeyGTELCFRUNVGLNR-UXHICEINSA-N
XLogP5.74
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide?
The IUPAC name of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide (CID 153292404) is N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC(=O)C(F)F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide?
The InChIKey is GTELCFRUNVGLNR-UXHICEINSA-N. The full InChI is InChI=1S/C33H34ClF2N7O3/c1-7-25(44)41-15-20(6)42(16-19(41)5)30-22-14-23(34)27(21-10-8-9-11-24(21)38-32(45)29(35)36)39-31(22)43(33(46)40-30)28-18(4)12-13-37-26(28)17(2)3/h7-14,17,19-20,29H,1,15-16H2,2-6H3,(H,38,45)/t19-,20+/m1/s1.
What are the key properties of N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide?
N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide has a molecular weight of 650.13 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 153292404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).