6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C28H19ClF3N9O2 — CID 162520503

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(c1cnc(N2Cc3cccnc3C2=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C28H19ClF3N9O2/c1-14(16-7-35-28(36-8-16)40-12-15-3-2-6-34-24(15)27(40)43)41-13-17(9-37-41)38-26(42)21-11-33-10-20(39-21)22-18(25(31)32)4-5-19(29)23(22)30/h2-11,13-14,25H,12H2,1H3,(H,38,42)
InChIKeyTUMZXCAUICYEPY-UHFFFAOYSA-N
MW605.97 g/mol
LogP5.28
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520503) has the molecular formula C28H19ClF3N9O2 and a molecular weight of 605.97 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
PubChem CID162520503
Molecular FormulaC28H19ClF3N9O2
Molecular Weight605.97 g/mol
Exact Mass605.13
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
SMILESCC(c1cnc(N2Cc3cccnc3C2=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C28H19ClF3N9O2/c1-14(16-7-35-28(36-8-16)40-12-15-3-2-6-34-24(15)27(40)43)41-13-17(9-37-41)38-26(42)21-11-33-10-20(39-21)22-18(25(31)32)4-5-19(29)23(22)30/h2-11,13-14,25H,12H2,1H3,(H,38,42)
InChIKeyTUMZXCAUICYEPY-UHFFFAOYSA-N
XLogP5.28
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.97
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520503) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1cnc(N2Cc3cccnc3C2=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
The InChIKey is TUMZXCAUICYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N9O2/c1-14(16-7-35-28(36-8-16)40-12-15-3-2-6-34-24(15)27(40)43)41-13-17(9-37-41)38-26(42)21-11-33-10-20(39-21)22-18(25(31)32)4-5-19(29)23(22)30/h2-11,13-14,25H,12H2,1H3,(H,38,42).
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 605.97 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[2-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).