N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide

C27H28F2N8O — CID 162440760

IUPACN-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2c(n1C)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2)C1CC(F)(F)C1
InChIInChI=1S/C27H28F2N8O/c1-35(21-12-27(28,29)13-21)25(38)22-11-18-8-10-37(16-23(18)36(22)2)26-30-9-7-24(34-26)33-20-5-3-17(4-6-20)19-14-31-32-15-19/h3-7,9,11,14-15,21H,8,10,12-13,16H2,1-2H3,(H,31,32)(H,30,33,34)
InChIKeyLFTGXCCRRUVKQR-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.38
Rot. Bonds6

About N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 162440760) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID162440760
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC NameN-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc2c(n1C)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2)C1CC(F)(F)C1
InChIInChI=1S/C27H28F2N8O/c1-35(21-12-27(28,29)13-21)25(38)22-11-18-8-10-37(16-23(18)36(22)2)26-30-9-7-24(34-26)33-20-5-3-17(4-6-20)19-14-31-32-15-19/h3-7,9,11,14-15,21H,8,10,12-13,16H2,1-2H3,(H,31,32)(H,30,33,34)
InChIKeyLFTGXCCRRUVKQR-UHFFFAOYSA-N
XLogP4.38
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 162440760) is N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN(C(=O)c1cc2c(n1C)CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2)C1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is LFTGXCCRRUVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-35(21-12-27(28,29)13-21)25(38)22-11-18-8-10-37(16-23(18)36(22)2)26-30-9-7-24(34-26)33-20-5-3-17(4-6-20)19-14-31-32-15-19/h3-7,9,11,14-15,21H,8,10,12-13,16H2,1-2H3,(H,31,32)(H,30,33,34).
What are the key properties of N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-N,1-dimethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 162440760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).