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

C23H21F2N7O — CID 89459130

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide
SMILESCc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C23H21F2N7O/c1-14-27-10-18(11-28-14)29-22(33)21-19-7-16(2-3-20(19)30-31-21)17-6-15(8-26-9-17)12-32-5-4-23(24,25)13-32/h2-3,6-11H,4-5,12-13H2,1H3,(H,29,33)(H,30,31)
InChIKeyITTMPPCRQVMYHI-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.82
Rot. Bonds5

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide (PubChem CID 89459130) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide
PubChem CID89459130
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide
SMILESCc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C23H21F2N7O/c1-14-27-10-18(11-28-14)29-22(33)21-19-7-16(2-3-20(19)30-31-21)17-6-15(8-26-9-17)12-32-5-4-23(24,25)13-32/h2-3,6-11H,4-5,12-13H2,1H3,(H,29,33)(H,30,31)
InChIKeyITTMPPCRQVMYHI-UHFFFAOYSA-N
XLogP3.82
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide (CID 89459130) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide is Cc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide?
The InChIKey is ITTMPPCRQVMYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-14-27-10-18(11-28-14)29-22(33)21-19-7-16(2-3-20(19)30-31-21)17-6-15(8-26-9-17)12-32-5-4-23(24,25)13-32/h2-3,6-11H,4-5,12-13H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(2-methylpyrimidin-5-yl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89459130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).