N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C37H44FN7O3 — CID 164555218

IUPACN-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESCOc1cc(C(=O)N2CCC3(CCCCN3)C2)cc2nc(-c3cc4ccc(C(C)NC(=O)C56CC(F)(C5)C6)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H44FN7O3/c1-22(40-34(47)35-18-36(38,19-35)20-35)27-9-8-25-14-28(44(32(25)41-27)17-24-6-7-24)31-23(2)45-29(42-31)15-26(16-30(45)48-3)33(46)43-13-11-37(21-43)10-4-5-12-39-37/h8-9,14-16,22,24,39H,4-7,10-13,17-21H2,1-3H3,(H,40,47)
InChIKeyAMZQLUDYIBQOCN-UHFFFAOYSA-N
MW653.80 g/mol
LogP5.51
Rot. Bonds8

About N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 164555218) has the molecular formula C37H44FN7O3 and a molecular weight of 653.80 g/mol. Its IUPAC name is N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID164555218
Molecular FormulaC37H44FN7O3
Molecular Weight653.80 g/mol
Exact Mass653.35
IUPAC NameN-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESCOc1cc(C(=O)N2CCC3(CCCCN3)C2)cc2nc(-c3cc4ccc(C(C)NC(=O)C56CC(F)(C5)C6)nc4n3CC3CC3)c(C)n12
InChIInChI=1S/C37H44FN7O3/c1-22(40-34(47)35-18-36(38,19-35)20-35)27-9-8-25-14-28(44(32(25)41-27)17-24-6-7-24)31-23(2)45-29(42-31)15-26(16-30(45)48-3)33(46)43-13-11-37(21-43)10-4-5-12-39-37/h8-9,14-16,22,24,39H,4-7,10-13,17-21H2,1-3H3,(H,40,47)
InChIKeyAMZQLUDYIBQOCN-UHFFFAOYSA-N
XLogP5.51
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 164555218) is N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is COc1cc(C(=O)N2CCC3(CCCCN3)C2)cc2nc(-c3cc4ccc(C(C)NC(=O)C56CC(F)(C5)C6)nc4n3CC3CC3)c(C)n12.
What is the InChIKey of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is AMZQLUDYIBQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN7O3/c1-22(40-34(47)35-18-36(38,19-35)20-35)27-9-8-25-14-28(44(32(25)41-27)17-24-6-7-24)31-23(2)45-29(42-31)15-26(16-30(45)48-3)33(46)43-13-11-37(21-43)10-4-5-12-39-37/h8-9,14-16,22,24,39H,4-7,10-13,17-21H2,1-3H3,(H,40,47).
What are the key properties of N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 653.80 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(cyclopropylmethyl)-2-[7-(2,6-diazaspiro[4.5]decane-2-carbonyl)-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 164555218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).