5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide

C54H54F2N14O2 — CID 146233157

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCC(n3nc(C(=O)Nc4ccc(N5CCCC5)nc4)c4cc(-c5cncc(CN6CCC(F)(F)CC6)c5)ccc43)C2)nc1)c1n[nH]c2ccc(-c3cncc(N4CCCC4)c3)cc12
InChIInChI=1S/C54H54F2N14O2/c55-54(56)14-21-66(22-15-54)33-35-23-38(28-57-27-35)37-6-10-47-45(26-37)51(53(72)62-41-7-11-48(59-30-41)68-18-3-4-19-68)65-70(47)42-13-20-69(34-42)49-12-8-40(31-60-49)61-52(71)50-44-25-36(5-9-46(44)63-64-50)39-24-43(32-58-29-39)67-16-1-2-17-67/h5-12,23-32,42H,1-4,13-22,33-34H2,(H,61,71)(H,62,72)(H,63,64)
InChIKeyGEJWYDMVZHZWNP-UHFFFAOYSA-N
MW969.12 g/mol
LogP9.21
Rot. Bonds12

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide (PubChem CID 146233157) has the molecular formula C54H54F2N14O2 and a molecular weight of 969.12 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide
PubChem CID146233157
Molecular FormulaC54H54F2N14O2
Molecular Weight969.12 g/mol
Exact Mass968.45
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCC(n3nc(C(=O)Nc4ccc(N5CCCC5)nc4)c4cc(-c5cncc(CN6CCC(F)(F)CC6)c5)ccc43)C2)nc1)c1n[nH]c2ccc(-c3cncc(N4CCCC4)c3)cc12
InChIInChI=1S/C54H54F2N14O2/c55-54(56)14-21-66(22-15-54)33-35-23-38(28-57-27-35)37-6-10-47-45(26-37)51(53(72)62-41-7-11-48(59-30-41)68-18-3-4-19-68)65-70(47)42-13-20-69(34-42)49-12-8-40(31-60-49)61-52(71)50-44-25-36(5-9-46(44)63-64-50)39-24-43(32-58-29-39)67-16-1-2-17-67/h5-12,23-32,42H,1-4,13-22,33-34H2,(H,61,71)(H,62,72)(H,63,64)
InChIKeyGEJWYDMVZHZWNP-UHFFFAOYSA-N
XLogP9.21
TPSA169.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.12
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide (CID 146233157) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide is O=C(Nc1ccc(N2CCC(n3nc(C(=O)Nc4ccc(N5CCCC5)nc4)c4cc(-c5cncc(CN6CCC(F)(F)CC6)c5)ccc43)C2)nc1)c1n[nH]c2ccc(-c3cncc(N4CCCC4)c3)cc12.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide?
The InChIKey is GEJWYDMVZHZWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F2N14O2/c55-54(56)14-21-66(22-15-54)33-35-23-38(28-57-27-35)37-6-10-47-45(26-37)51(53(72)62-41-7-11-48(59-30-41)68-18-3-4-19-68)65-70(47)42-13-20-69(34-42)49-12-8-40(31-60-49)61-52(71)50-44-25-36(5-9-46(44)63-64-50)39-24-43(32-58-29-39)67-16-1-2-17-67/h5-12,23-32,42H,1-4,13-22,33-34H2,(H,61,71)(H,62,72)(H,63,64).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide has a molecular weight of 969.12 g/mol, XLogP of 9.21, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1-[1-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]pyrrolidin-3-yl]indazole-3-carboxamide is sourced from PubChem (CID 146233157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).