cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide

C25H30FN7O3S — CID 126485035

IUPACcis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCc1cc(C2=CCN(S(C)(=O)=O)CC2)ncc1CNc1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIInChI=1S/C25H30FN7O3S/c1-4-15-9-20(16-5-7-33(8-6-16)37(3,35)36)27-12-17(15)13-28-22-11-21-23(29-14-32(21)2)24(30-22)31-25(34)18-10-19(18)26/h5,9,11-12,14,18-19H,4,6-8,10,13H2,1-3H3,(H2,28,30,31,34)/t18-,19+/m0/s1
InChIKeySGTXIBXNUQFODQ-RBUKOAKNSA-N
MW527.63 g/mol
LogP2.88
Rot. Bonds8

About cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 126485035) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID126485035
Molecular FormulaC25H30FN7O3S
Molecular Weight527.63 g/mol
Exact Mass527.21
IUPAC Namecis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCc1cc(C2=CCN(S(C)(=O)=O)CC2)ncc1CNc1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIInChI=1S/C25H30FN7O3S/c1-4-15-9-20(16-5-7-33(8-6-16)37(3,35)36)27-12-17(15)13-28-22-11-21-23(29-14-32(21)2)24(30-22)31-25(34)18-10-19(18)26/h5,9,11-12,14,18-19H,4,6-8,10,13H2,1-3H3,(H2,28,30,31,34)/t18-,19+/m0/s1
InChIKeySGTXIBXNUQFODQ-RBUKOAKNSA-N
XLogP2.88
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide (CID 126485035) is cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide is CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ncc1CNc1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1.
What is the InChIKey of cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SGTXIBXNUQFODQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-4-15-9-20(16-5-7-33(8-6-16)37(3,35)36)27-12-17(15)13-28-22-11-21-23(29-14-32(21)2)24(30-22)31-25(34)18-10-19(18)26/h5,9,11-12,14,18-19H,4,6-8,10,13H2,1-3H3,(H2,28,30,31,34)/t18-,19+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[6-[[4-ethyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 126485035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).