4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C28H30FN7O4 — CID 155252302

IUPAC4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1ncc(-c2cc(C(=O)NCCO)c3c(N)ncnn23)cc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H30FN7O4/c1-40-27-22(28(39)35-9-2-3-18(15-35)11-17-4-6-20(29)7-5-17)12-19(14-32-27)23-13-21(26(38)31-8-10-37)24-25(30)33-16-34-36(23)24/h4-7,12-14,16,18,37H,2-3,8-11,15H2,1H3,(H,31,38)(H2,30,33,34)/t18-/m0/s1
InChIKeySPLFTDDYASFWMN-SFHVURJKSA-N
MW547.59 g/mol
LogP2.34
Rot. Bonds8

About 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 155252302) has the molecular formula C28H30FN7O4 and a molecular weight of 547.59 g/mol. Its IUPAC name is 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID155252302
Molecular FormulaC28H30FN7O4
Molecular Weight547.59 g/mol
Exact Mass547.23
IUPAC Name4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESCOc1ncc(-c2cc(C(=O)NCCO)c3c(N)ncnn23)cc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C28H30FN7O4/c1-40-27-22(28(39)35-9-2-3-18(15-35)11-17-4-6-20(29)7-5-17)12-19(14-32-27)23-13-21(26(38)31-8-10-37)24-25(30)33-16-34-36(23)24/h4-7,12-14,16,18,37H,2-3,8-11,15H2,1H3,(H,31,38)(H2,30,33,34)/t18-/m0/s1
InChIKeySPLFTDDYASFWMN-SFHVURJKSA-N
XLogP2.34
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 155252302) is 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is COc1ncc(-c2cc(C(=O)NCCO)c3c(N)ncnn23)cc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is SPLFTDDYASFWMN-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30FN7O4/c1-40-27-22(28(39)35-9-2-3-18(15-35)11-17-4-6-20(29)7-5-17)12-19(14-32-27)23-13-21(26(38)31-8-10-37)24-25(30)33-16-34-36(23)24/h4-7,12-14,16,18,37H,2-3,8-11,15H2,1H3,(H,31,38)(H2,30,33,34)/t18-/m0/s1.
What are the key properties of 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[5-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-pyridinyl]-N-(2-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 155252302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).