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

C26H23F2N7O2 — CID 71624604

IUPACN-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(OCC3CCNCC3)nc12
InChIInChI=1S/C26H23F2N7O2/c27-19-2-1-3-20(28)23(19)16-10-17-21(13-31-24(17)30-11-16)33-26(36)18-12-32-35-9-6-22(34-25(18)35)37-14-15-4-7-29-8-5-15/h1-3,6,9-13,15,29H,4-5,7-8,14H2,(H,30,31)(H,33,36)
InChIKeyTWPUKPNAJWOXOF-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.18
Rot. Bonds6

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

N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 71624604) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID71624604
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC NameN-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(OCC3CCNCC3)nc12
InChIInChI=1S/C26H23F2N7O2/c27-19-2-1-3-20(28)23(19)16-10-17-21(13-31-24(17)30-11-16)33-26(36)18-12-32-35-9-6-22(34-25(18)35)37-14-15-4-7-29-8-5-15/h1-3,6,9-13,15,29H,4-5,7-8,14H2,(H,30,31)(H,33,36)
InChIKeyTWPUKPNAJWOXOF-UHFFFAOYSA-N
XLogP4.18
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 71624604) is N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(OCC3CCNCC3)nc12.
What is the InChIKey of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TWPUKPNAJWOXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c27-19-2-1-3-20(28)23(19)16-10-17-21(13-31-24(17)30-11-16)33-26(36)18-12-32-35-9-6-22(34-25(18)35)37-14-15-4-7-29-8-5-15/h1-3,6,9-13,15,29H,4-5,7-8,14H2,(H,30,31)(H,33,36).
What are the key properties of N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethoxy)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 71624604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).