N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H24F2N8O — CID 71624602

IUPACN-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIInChI=1S/C26H24F2N8O/c27-17-2-1-3-18(28)23(17)19-4-5-20-24(33-19)21(14-30-20)34-26(37)16-13-32-36-11-8-22(35-25(16)36)31-12-15-6-9-29-10-7-15/h1-5,8,11,13-15,29-30H,6-7,9-10,12H2,(H,31,35)(H,34,37)
InChIKeyYHYRJMSQKKPUGL-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.21
Rot. Bonds6

About N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 71624602) has the molecular formula C26H24F2N8O and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID71624602
Molecular FormulaC26H24F2N8O
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC NameN-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIInChI=1S/C26H24F2N8O/c27-17-2-1-3-18(28)23(17)19-4-5-20-24(33-19)21(14-30-20)34-26(37)16-13-32-36-11-8-22(35-25(16)36)31-12-15-6-9-29-10-7-15/h1-5,8,11,13-15,29-30H,6-7,9-10,12H2,(H,31,35)(H,34,37)
InChIKeyYHYRJMSQKKPUGL-UHFFFAOYSA-N
XLogP4.21
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 71624602) is N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)nc12)c1cnn2ccc(NCC3CCNCC3)nc12.
What is the InChIKey of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YHYRJMSQKKPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O/c27-17-2-1-3-18(28)23(17)19-4-5-20-24(33-19)21(14-30-20)34-26(37)16-13-32-36-11-8-22(35-25(16)36)31-12-15-6-9-29-10-7-15/h1-5,8,11,13-15,29-30H,6-7,9-10,12H2,(H,31,35)(H,34,37).
What are the key properties of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 71624602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).