5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C29H29F4N9O3 — CID 155251734

IUPAC5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncccc2F)C[C@@H]1F
InChIInChI=1S/C29H29F4N9O3/c1-45-27-18(26(43)39-21-14-41(13-20(21)31)28(44)23-19(30)3-2-6-35-23)9-16(11-36-27)22-10-17(24-25(34)37-15-38-42(22)24)12-40-7-4-29(32,33)5-8-40/h2-3,6,9-11,15,20-21H,4-5,7-8,12-14H2,1H3,(H,39,43)(H2,34,37,38)/t20-,21+/m0/s1
InChIKeyKIHNRVHUSLNNSV-LEWJYISDSA-N
MW627.60 g/mol
LogP2.74
Rot. Bonds7

About 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155251734) has the molecular formula C29H29F4N9O3 and a molecular weight of 627.60 g/mol. Its IUPAC name is 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155251734
Molecular FormulaC29H29F4N9O3
Molecular Weight627.60 g/mol
Exact Mass627.23
IUPAC Name5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncccc2F)C[C@@H]1F
InChIInChI=1S/C29H29F4N9O3/c1-45-27-18(26(43)39-21-14-41(13-20(21)31)28(44)23-19(30)3-2-6-35-23)9-16(11-36-27)22-10-17(24-25(34)37-15-38-42(22)24)12-40-7-4-29(32,33)5-8-40/h2-3,6,9-11,15,20-21H,4-5,7-8,12-14H2,1H3,(H,39,43)(H2,34,37,38)/t20-,21+/m0/s1
InChIKeyKIHNRVHUSLNNSV-LEWJYISDSA-N
XLogP2.74
TPSA143.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155251734) is 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncccc2F)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is KIHNRVHUSLNNSV-LEWJYISDSA-N. The full InChI is InChI=1S/C29H29F4N9O3/c1-45-27-18(26(43)39-21-14-41(13-20(21)31)28(44)23-19(30)3-2-6-35-23)9-16(11-36-27)22-10-17(24-25(34)37-15-38-42(22)24)12-40-7-4-29(32,33)5-8-40/h2-3,6,9-11,15,20-21H,4-5,7-8,12-14H2,1H3,(H,39,43)(H2,34,37,38)/t20-,21+/m0/s1.
What are the key properties of 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 627.60 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-2-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155251734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).