N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C22H20F2N8O — CID 89450525

IUPACN-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESNc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C22H20F2N8O/c23-22(24)3-4-32(12-22)11-13-5-15(8-26-7-13)14-1-2-18-17(6-14)19(31-30-18)20(33)29-16-9-27-21(25)28-10-16/h1-2,5-10H,3-4,11-12H2,(H,29,33)(H,30,31)(H2,25,27,28)
InChIKeyHIPPZOOCWGOSMM-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.09
Rot. Bonds5

About N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450525) has the molecular formula C22H20F2N8O and a molecular weight of 450.45 g/mol. Its IUPAC name is N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450525
Molecular FormulaC22H20F2N8O
Molecular Weight450.45 g/mol
Exact Mass450.17
IUPAC NameN-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESNc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C22H20F2N8O/c23-22(24)3-4-32(12-22)11-13-5-15(8-26-7-13)14-1-2-18-17(6-14)19(31-30-18)20(33)29-16-9-27-21(25)28-10-16/h1-2,5-10H,3-4,11-12H2,(H,29,33)(H,30,31)(H2,25,27,28)
InChIKeyHIPPZOOCWGOSMM-UHFFFAOYSA-N
XLogP3.09
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450525) is N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1.
What is the InChIKey of N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is HIPPZOOCWGOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O/c23-22(24)3-4-32(12-22)11-13-5-15(8-26-7-13)14-1-2-18-17(6-14)19(31-30-18)20(33)29-16-9-27-21(25)28-10-16/h1-2,5-10H,3-4,11-12H2,(H,29,33)(H,30,31)(H2,25,27,28).
What are the key properties of N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopyrimidin-5-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).