2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C18H22F2N8O — CID 122196178

IUPAC2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-10-13(15(25-27)16(19)20)24-17(29)14-6-5-12-9-22-18(26-28(12)14)23-11-4-2-3-7-21-8-11/h5-6,9-11,16,21H,2-4,7-8H2,1H3,(H,23,26)(H,24,29)/t11-/m1/s1
InChIKeyMOEMZQSKNWPMLD-LLVKDONJSA-N
MW404.43 g/mol
LogP2.21
Rot. Bonds5

About 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122196178) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122196178
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O/c1-27-10-13(15(25-27)16(19)20)24-17(29)14-6-5-12-9-22-18(26-28(12)14)23-11-4-2-3-7-21-8-11/h5-6,9-11,16,21H,2-4,7-8H2,1H3,(H,23,26)(H,24,29)/t11-/m1/s1
InChIKeyMOEMZQSKNWPMLD-LLVKDONJSA-N
XLogP2.21
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 122196065
CID 122196065
CID 122196066
CID 122196066
CID 122196171
CID 122196171
CID 122196174
CID 122196174
CID 122196175
CID 122196175
CID 122196180
CID 122196180
CID 122196247
CID 122196247
CID 122196248
CID 122196248
CID 118733354
CID 118733354
CID 162653946
CID 162653946
CID 162665513
CID 162665513
CID 1091784
CID 1091784

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122196178) is 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCCNC4)nn23)c(C(F)F)n1.
What is the InChIKey of 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is MOEMZQSKNWPMLD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-27-10-13(15(25-27)16(19)20)24-17(29)14-6-5-12-9-22-18(26-28(12)14)23-11-4-2-3-7-21-8-11/h5-6,9-11,16,21H,2-4,7-8H2,1H3,(H,23,26)(H,24,29)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122196178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).