N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide

C21H15F2N7O — CID 137355796

IUPACN-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
SMILESN#CC1(NC(=O)c2cccc(-c3cnc4[nH]c(-c5cnn(C(F)F)c5)cc4c3)n2)CC1
InChIInChI=1S/C21H15F2N7O/c22-20(23)30-10-14(9-26-30)17-7-12-6-13(8-25-18(12)28-17)15-2-1-3-16(27-15)19(31)29-21(11-24)4-5-21/h1-3,6-10,20H,4-5H2,(H,25,28)(H,29,31)
InChIKeyKUNCBECKMWPKQD-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.67
Rot. Bonds5

About N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide

N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide (PubChem CID 137355796) has the molecular formula C21H15F2N7O and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
PubChem CID137355796
Molecular FormulaC21H15F2N7O
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC NameN-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide
SMILESN#CC1(NC(=O)c2cccc(-c3cnc4[nH]c(-c5cnn(C(F)F)c5)cc4c3)n2)CC1
InChIInChI=1S/C21H15F2N7O/c22-20(23)30-10-14(9-26-30)17-7-12-6-13(8-25-18(12)28-17)15-2-1-3-16(27-15)19(31)29-21(11-24)4-5-21/h1-3,6-10,20H,4-5H2,(H,25,28)(H,29,31)
InChIKeyKUNCBECKMWPKQD-UHFFFAOYSA-N
XLogP3.67
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide (CID 137355796) is N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide is N#CC1(NC(=O)c2cccc(-c3cnc4[nH]c(-c5cnn(C(F)F)c5)cc4c3)n2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?
The InChIKey is KUNCBECKMWPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7O/c22-20(23)30-10-14(9-26-30)17-7-12-6-13(8-25-18(12)28-17)15-2-1-3-16(27-15)19(31)29-21(11-24)4-5-21/h1-3,6-10,20H,4-5H2,(H,25,28)(H,29,31).
What are the key properties of N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide?
N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-6-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137355796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).