N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide

C44H40F2N16O2 — CID 146233164

IUPACN-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide
SMILESNc1ncc(NC(=O)c2nn(Nc3ncc(NC(=O)c4n[nH]c5ccc(-c6cncc(N7CCCC7)c6)cc45)cn3)c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C44H40F2N16O2/c45-44(46)7-11-60(12-8-44)25-26-13-29(18-48-17-26)28-4-6-37-35(16-28)39(41(64)55-31-20-50-42(47)51-21-31)58-62(37)59-43-52-22-32(23-53-43)54-40(63)38-34-15-27(3-5-36(34)56-57-38)30-14-33(24-49-19-30)61-9-1-2-10-61/h3-6,13-24H,1-2,7-12,25H2,(H,54,63)(H,55,64)(H,56,57)(H2,47,50,51)(H,52,53,59)
InChIKeyUEZPSKKDRQNNOR-UHFFFAOYSA-N
MW862.91 g/mol
LogP6.41
Rot. Bonds11

About N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide

N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide (PubChem CID 146233164) has the molecular formula C44H40F2N16O2 and a molecular weight of 862.91 g/mol. Its IUPAC name is N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide
PubChem CID146233164
Molecular FormulaC44H40F2N16O2
Molecular Weight862.91 g/mol
Exact Mass862.35
IUPAC NameN-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide
SMILESNc1ncc(NC(=O)c2nn(Nc3ncc(NC(=O)c4n[nH]c5ccc(-c6cncc(N7CCCC7)c6)cc45)cn3)c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C44H40F2N16O2/c45-44(46)7-11-60(12-8-44)25-26-13-29(18-48-17-26)28-4-6-37-35(16-28)39(41(64)55-31-20-50-42(47)51-21-31)58-62(37)59-43-52-22-32(23-53-43)54-40(63)38-34-15-27(3-5-36(34)56-57-38)30-14-33(24-49-19-30)61-9-1-2-10-61/h3-6,13-24H,1-2,7-12,25H2,(H,54,63)(H,55,64)(H,56,57)(H2,47,50,51)(H,52,53,59)
InChIKeyUEZPSKKDRQNNOR-UHFFFAOYSA-N
XLogP6.41
TPSA226.57 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.91
LogP ≤ 56.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide?
The IUPAC name of N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide (CID 146233164) is N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide.
What is the SMILES notation for N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide?
The canonical SMILES for N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide is Nc1ncc(NC(=O)c2nn(Nc3ncc(NC(=O)c4n[nH]c5ccc(-c6cncc(N7CCCC7)c6)cc45)cn3)c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1.
What is the InChIKey of N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide?
The InChIKey is UEZPSKKDRQNNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2N16O2/c45-44(46)7-11-60(12-8-44)25-26-13-29(18-48-17-26)28-4-6-37-35(16-28)39(41(64)55-31-20-50-42(47)51-21-31)58-62(37)59-43-52-22-32(23-53-43)54-40(63)38-34-15-27(3-5-36(34)56-57-38)30-14-33(24-49-19-30)61-9-1-2-10-61/h3-6,13-24H,1-2,7-12,25H2,(H,54,63)(H,55,64)(H,56,57)(H2,47,50,51)(H,52,53,59).
What are the key properties of N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide?
N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide has a molecular weight of 862.91 g/mol, XLogP of 6.41, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopyrimidin-5-yl)-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1-[[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]pyrimidin-2-yl]amino]indazole-3-carboxamide is sourced from PubChem (CID 146233164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).