N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide

C29H22F2N8O — CID 67086443

IUPACN-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)ccn1
InChIInChI=1S/C29H22F2N8O/c30-24-4-3-17(10-25(24)31)13-37-29(40)21-2-1-7-33-27(21)35-15-20-11-18(5-8-32-20)23-16-36-28-22(23)12-19(14-34-28)26-6-9-38-39-26/h1-12,14,16H,13,15H2,(H,33,35)(H,34,36)(H,37,40)(H,38,39)
InChIKeySYDKKYZFZMZLRT-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.23
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide (PubChem CID 67086443) has the molecular formula C29H22F2N8O and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide
PubChem CID67086443
Molecular FormulaC29H22F2N8O
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)ccn1
InChIInChI=1S/C29H22F2N8O/c30-24-4-3-17(10-25(24)31)13-37-29(40)21-2-1-7-33-27(21)35-15-20-11-18(5-8-32-20)23-16-36-28-22(23)12-19(14-34-28)26-6-9-38-39-26/h1-12,14,16H,13,15H2,(H,33,35)(H,34,36)(H,37,40)(H,38,39)
InChIKeySYDKKYZFZMZLRT-UHFFFAOYSA-N
XLogP5.23
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide (CID 67086443) is N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)ccn1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide?
The InChIKey is SYDKKYZFZMZLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N8O/c30-24-4-3-17(10-25(24)31)13-37-29(40)21-2-1-7-33-27(21)35-15-20-11-18(5-8-32-20)23-16-36-28-22(23)12-19(14-34-28)26-6-9-38-39-26/h1-12,14,16H,13,15H2,(H,33,35)(H,34,36)(H,37,40)(H,38,39).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide has a molecular weight of 536.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-[[4-[5-(1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 67086443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).