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]-3-fluorophenyl]-2,2-difluoroacetamide

C33H33ClF3N7O3 — CID 153292548

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]-3-fluorophenyl]-2,2-difluoroacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)C(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H33ClF3N7O3/c1-7-24(45)42-14-19(6)43(15-18(42)5)30-20-13-21(34)27(25-22(35)9-8-10-23(25)39-32(46)29(36)37)40-31(20)44(33(47)41-30)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19,29H,1,14-15H2,2-6H3,(H,39,46)/t18-,19+/m1/s1
InChIKeyQVHZXOQUUBFERK-MOPGFXCFSA-N
MW668.12 g/mol
LogP5.88
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]-3-fluorophenyl]-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]-3-fluorophenyl]-2,2-difluoroacetamide (PubChem CID 153292548) has the molecular formula C33H33ClF3N7O3 and a molecular weight of 668.12 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]-3-fluorophenyl]-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]-3-fluorophenyl]-2,2-difluoroacetamide
PubChem CID153292548
Molecular FormulaC33H33ClF3N7O3
Molecular Weight668.12 g/mol
Exact Mass667.23
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]-3-fluorophenyl]-2,2-difluoroacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=O)C(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H33ClF3N7O3/c1-7-24(45)42-14-19(6)43(15-18(42)5)30-20-13-21(34)27(25-22(35)9-8-10-23(25)39-32(46)29(36)37)40-31(20)44(33(47)41-30)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19,29H,1,14-15H2,2-6H3,(H,39,46)/t18-,19+/m1/s1
InChIKeyQVHZXOQUUBFERK-MOPGFXCFSA-N
XLogP5.88
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.12
LogP ≤ 55.88
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]-3-fluorophenyl]-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]-3-fluorophenyl]-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]-3-fluorophenyl]-2,2-difluoroacetamide (CID 153292548) 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]-3-fluorophenyl]-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]-3-fluorophenyl]-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]-3-fluorophenyl]-2,2-difluoroacetamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4NC(=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]-3-fluorophenyl]-2,2-difluoroacetamide?
The InChIKey is QVHZXOQUUBFERK-MOPGFXCFSA-N. The full InChI is InChI=1S/C33H33ClF3N7O3/c1-7-24(45)42-14-19(6)43(15-18(42)5)30-20-13-21(34)27(25-22(35)9-8-10-23(25)39-32(46)29(36)37)40-31(20)44(33(47)41-30)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19,29H,1,14-15H2,2-6H3,(H,39,46)/t18-,19+/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]-3-fluorophenyl]-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]-3-fluorophenyl]-2,2-difluoroacetamide has a molecular weight of 668.12 g/mol, XLogP of 5.88, 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]-3-fluorophenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 153292548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).