N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide

C22H25F2N9O — CID 178001107

IUPACN-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide
SMILESCNc1nc(N[C@H]2CCC(NC(C)=O)C2)nn2ccc(-c3ccc4ncc(CC(F)F)n4n3)c12
InChIInChI=1S/C22H25F2N9O/c1-12(34)27-13-3-4-14(9-13)28-22-29-21(25-2)20-16(7-8-32(20)31-22)17-5-6-19-26-11-15(10-18(23)24)33(19)30-17/h5-8,11,13-14,18H,3-4,9-10H2,1-2H3,(H,27,34)(H2,25,28,29,31)/t13?,14-/m0/s1
InChIKeySKMKPJBCRIPVBU-KZUDCZAMSA-N
MW469.50 g/mol
LogP2.76
Rot. Bonds7

About N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide

N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide (PubChem CID 178001107) has the molecular formula C22H25F2N9O and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide
PubChem CID178001107
Molecular FormulaC22H25F2N9O
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC NameN-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide
SMILESCNc1nc(N[C@H]2CCC(NC(C)=O)C2)nn2ccc(-c3ccc4ncc(CC(F)F)n4n3)c12
InChIInChI=1S/C22H25F2N9O/c1-12(34)27-13-3-4-14(9-13)28-22-29-21(25-2)20-16(7-8-32(20)31-22)17-5-6-19-26-11-15(10-18(23)24)33(19)30-17/h5-8,11,13-14,18H,3-4,9-10H2,1-2H3,(H,27,34)(H2,25,28,29,31)/t13?,14-/m0/s1
InChIKeySKMKPJBCRIPVBU-KZUDCZAMSA-N
XLogP2.76
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide?
The IUPAC name of N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide (CID 178001107) is N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide.
What is the SMILES notation for N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide?
The canonical SMILES for N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide is CNc1nc(N[C@H]2CCC(NC(C)=O)C2)nn2ccc(-c3ccc4ncc(CC(F)F)n4n3)c12.
What is the InChIKey of N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide?
The InChIKey is SKMKPJBCRIPVBU-KZUDCZAMSA-N. The full InChI is InChI=1S/C22H25F2N9O/c1-12(34)27-13-3-4-14(9-13)28-22-29-21(25-2)20-16(7-8-32(20)31-22)17-5-6-19-26-11-15(10-18(23)24)33(19)30-17/h5-8,11,13-14,18H,3-4,9-10H2,1-2H3,(H,27,34)(H2,25,28,29,31)/t13?,14-/m0/s1.
What are the key properties of N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide?
N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide has a molecular weight of 469.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclopentyl]acetamide is sourced from PubChem (CID 178001107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).