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]-2,2,2-trifluoroacetamide

C33H33ClF3N7O3 — CID 164515232

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]-2,2,2-trifluoroacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC(=O)C(F)(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H33ClF3N7O3/c1-7-25(45)42-15-20(6)43(16-19(42)5)29-22-14-23(34)27(21-10-8-9-11-24(21)39-31(46)33(35,36)37)40-30(22)44(32(47)41-29)28-18(4)12-13-38-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H,39,46)/t19-,20+/m1/s1
InChIKeySCSIPBRXXMDDKS-UXHICEINSA-N
MW668.12 g/mol
LogP6.04
Rot. Bonds6

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]-2,2,2-trifluoroacetamide

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]-2,2,2-trifluoroacetamide (PubChem CID 164515232) 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]phenyl]-2,2,2-trifluoroacetamide.

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]-2,2,2-trifluoroacetamide
PubChem CID164515232
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]phenyl]-2,2,2-trifluoroacetamide
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC(=O)C(F)(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H33ClF3N7O3/c1-7-25(45)42-15-20(6)43(16-19(42)5)29-22-14-23(34)27(21-10-8-9-11-24(21)39-31(46)33(35,36)37)40-30(22)44(32(47)41-29)28-18(4)12-13-38-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H,39,46)/t19-,20+/m1/s1
InChIKeySCSIPBRXXMDDKS-UXHICEINSA-N
XLogP6.04
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.12
LogP ≤ 56.04
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]-2,2,2-trifluoroacetamide 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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide (CID 164515232) 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]-2,2,2-trifluoroacetamide.
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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC(=O)C(F)(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]-2,2,2-trifluoroacetamide?
The InChIKey is SCSIPBRXXMDDKS-UXHICEINSA-N. The full InChI is InChI=1S/C33H33ClF3N7O3/c1-7-25(45)42-15-20(6)43(16-19(42)5)29-22-14-23(34)27(21-10-8-9-11-24(21)39-31(46)33(35,36)37)40-30(22)44(32(47)41-29)28-18(4)12-13-38-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3,(H,39,46)/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]-2,2,2-trifluoroacetamide?
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]-2,2,2-trifluoroacetamide has a molecular weight of 668.12 g/mol, XLogP of 6.04, 6 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 164515232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).