N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide

C43H43FN6O5 — CID 164578995

IUPACN-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCC3)cc(C(=O)Nc3ccc(-c4ncc(-c5ccc(O[C@@H]6CCN(CC7CC(O)C7)C6=O)cc5)cc4N)c(F)c3)c2=O)nc1
InChIInChI=1S/C43H43FN6O5/c1-25-5-12-38(46-19-25)34-23-49(21-26-3-2-4-26)24-35(41(34)52)42(53)48-30-8-11-33(36(44)18-30)40-37(45)17-29(20-47-40)28-6-9-32(10-7-28)55-39-13-14-50(43(39)54)22-27-15-31(51)16-27/h5-12,17-20,23-24,26-27,31,39,51H,2-4,13-16,21-22,45H2,1H3,(H,48,53)/t27?,31?,39-/m1/s1
InChIKeyAFQUMIGEQYDFDN-RTNPBDSGSA-N
MW742.85 g/mol
LogP6.47
Rot. Bonds11

About N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide

N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide (PubChem CID 164578995) has the molecular formula C43H43FN6O5 and a molecular weight of 742.85 g/mol. Its IUPAC name is N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide
PubChem CID164578995
Molecular FormulaC43H43FN6O5
Molecular Weight742.85 g/mol
Exact Mass742.33
IUPAC NameN-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cn(CC3CCC3)cc(C(=O)Nc3ccc(-c4ncc(-c5ccc(O[C@@H]6CCN(CC7CC(O)C7)C6=O)cc5)cc4N)c(F)c3)c2=O)nc1
InChIInChI=1S/C43H43FN6O5/c1-25-5-12-38(46-19-25)34-23-49(21-26-3-2-4-26)24-35(41(34)52)42(53)48-30-8-11-33(36(44)18-30)40-37(45)17-29(20-47-40)28-6-9-32(10-7-28)55-39-13-14-50(43(39)54)22-27-15-31(51)16-27/h5-12,17-20,23-24,26-27,31,39,51H,2-4,13-16,21-22,45H2,1H3,(H,48,53)/t27?,31?,39-/m1/s1
InChIKeyAFQUMIGEQYDFDN-RTNPBDSGSA-N
XLogP6.47
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide (CID 164578995) is N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide is Cc1ccc(-c2cn(CC3CCC3)cc(C(=O)Nc3ccc(-c4ncc(-c5ccc(O[C@@H]6CCN(CC7CC(O)C7)C6=O)cc5)cc4N)c(F)c3)c2=O)nc1.
What is the InChIKey of N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide?
The InChIKey is AFQUMIGEQYDFDN-RTNPBDSGSA-N. The full InChI is InChI=1S/C43H43FN6O5/c1-25-5-12-38(46-19-25)34-23-49(21-26-3-2-4-26)24-35(41(34)52)42(53)48-30-8-11-33(36(44)18-30)40-37(45)17-29(20-47-40)28-6-9-32(10-7-28)55-39-13-14-50(43(39)54)22-27-15-31(51)16-27/h5-12,17-20,23-24,26-27,31,39,51H,2-4,13-16,21-22,45H2,1H3,(H,48,53)/t27?,31?,39-/m1/s1.
What are the key properties of N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide?
N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide has a molecular weight of 742.85 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-5-[4-[(3R)-1-[(3-hydroxycyclobutyl)methyl]-2-oxopyrrolidin-3-yl]oxyphenyl]-2-pyridinyl]-3-fluorophenyl]-1-(cyclobutylmethyl)-5-(5-methyl-2-pyridinyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 164578995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).