4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C22H23F2N7O3 — CID 147070216

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC(F)(F)C4)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C22H23F2N7O3/c1-32-16-9-14(10-17(33-2)19(16)34-3)30-11-18(25-13-30)26-21-27-20(15-5-4-7-31(15)28-21)29-8-6-22(23,24)12-29/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,26,28)
InChIKeyBEXAOJFZXCPFPN-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.53
Rot. Bonds7

About 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 147070216) has the molecular formula C22H23F2N7O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID147070216
Molecular FormulaC22H23F2N7O3
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC(F)(F)C4)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C22H23F2N7O3/c1-32-16-9-14(10-17(33-2)19(16)34-3)30-11-18(25-13-30)26-21-27-20(15-5-4-7-31(15)28-21)29-8-6-22(23,24)12-29/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,26,28)
InChIKeyBEXAOJFZXCPFPN-UHFFFAOYSA-N
XLogP3.53
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 147070216) is 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1cc(-n2cnc(Nc3nc(N4CCC(F)(F)C4)c4cccn4n3)c2)cc(OC)c1OC.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is BEXAOJFZXCPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O3/c1-32-16-9-14(10-17(33-2)19(16)34-3)30-11-18(25-13-30)26-21-27-20(15-5-4-7-31(15)28-21)29-8-6-22(23,24)12-29/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,26,28).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 471.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 147070216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).