N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C34H25F2N7O2 — CID 44529479

IUPACN-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIInChI=1S/C34H25F2N7O2/c35-25-7-4-8-26(36)29(25)33(45)39-24-6-3-5-21(19-24)31-30(28-9-1-2-18-43(28)42-31)27-16-17-37-34(41-27)40-23-12-10-20(11-13-23)32(44)38-22-14-15-22/h1-13,16-19,22H,14-15H2,(H,38,44)(H,39,45)(H,37,40,41)
InChIKeyWCXDFBISGDEHLF-UHFFFAOYSA-N
MW601.62 g/mol
LogP6.62
Rot. Bonds8

About N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44529479) has the molecular formula C34H25F2N7O2 and a molecular weight of 601.62 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44529479
Molecular FormulaC34H25F2N7O2
Molecular Weight601.62 g/mol
Exact Mass601.20
IUPAC NameN-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1
InChIInChI=1S/C34H25F2N7O2/c35-25-7-4-8-26(36)29(25)33(45)39-24-6-3-5-21(19-24)31-30(28-9-1-2-18-43(28)42-31)27-16-17-37-34(41-27)40-23-12-10-20(11-13-23)32(44)38-22-14-15-22/h1-13,16-19,22H,14-15H2,(H,38,44)(H,39,45)(H,37,40,41)
InChIKeyWCXDFBISGDEHLF-UHFFFAOYSA-N
XLogP6.62
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44529479) is N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is O=C(NC1CC1)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1.
What is the InChIKey of N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is WCXDFBISGDEHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N7O2/c35-25-7-4-8-26(36)29(25)33(45)39-24-6-3-5-21(19-24)31-30(28-9-1-2-18-43(28)42-31)27-16-17-37-34(41-27)40-23-12-10-20(11-13-23)32(44)38-22-14-15-22/h1-13,16-19,22H,14-15H2,(H,38,44)(H,39,45)(H,37,40,41).
What are the key properties of N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 601.62 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44529479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).