4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide

C28H29F4N9O2 — CID 59232183

IUPAC4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C28H29F4N9O2/c1-15(2)37-27(43)40-9-6-16(7-10-40)22-13-19(24-25(33)35-14-36-41(22)24)17-3-4-21(20(29)11-17)38-26(42)39-23-12-18(5-8-34-23)28(30,31)32/h3-5,8,11-16H,6-7,9-10H2,1-2H3,(H,37,43)(H2,33,35,36)(H2,34,38,39,42)
InChIKeyLYNFPRRABVUMQC-UHFFFAOYSA-N
MW599.59 g/mol
LogP5.47
Rot. Bonds5

About 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide

4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 59232183) has the molecular formula C28H29F4N9O2 and a molecular weight of 599.59 g/mol. Its IUPAC name is 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID59232183
Molecular FormulaC28H29F4N9O2
Molecular Weight599.59 g/mol
Exact Mass599.24
IUPAC Name4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCC(C)NC(=O)N1CCC(c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C28H29F4N9O2/c1-15(2)37-27(43)40-9-6-16(7-10-40)22-13-19(24-25(33)35-14-36-41(22)24)17-3-4-21(20(29)11-17)38-26(42)39-23-12-18(5-8-34-23)28(30,31)32/h3-5,8,11-16H,6-7,9-10H2,1-2H3,(H,37,43)(H2,33,35,36)(H2,34,38,39,42)
InChIKeyLYNFPRRABVUMQC-UHFFFAOYSA-N
XLogP5.47
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.59
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide (CID 59232183) is 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide is CC(C)NC(=O)N1CCC(c2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)c(F)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is LYNFPRRABVUMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N9O2/c1-15(2)37-27(43)40-9-6-16(7-10-40)22-13-19(24-25(33)35-14-36-41(22)24)17-3-4-21(20(29)11-17)38-26(42)39-23-12-18(5-8-34-23)28(30,31)32/h3-5,8,11-16H,6-7,9-10H2,1-2H3,(H,37,43)(H2,33,35,36)(H2,34,38,39,42).
What are the key properties of 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide?
4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 5.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[3-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 59232183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).