N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide

C28H24F5N5O3 — CID 165436722

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide
SMILESCn1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc(F)c2n1
InChIInChI=1S/C28H24F5N5O3/c1-38-11-16-8-15(9-20(30)22(16)37-38)25(39)35-12-26(40,17-4-5-17)21-10-19-24(41-13-27(19,34)28(31,32)33)23(36-21)14-2-6-18(29)7-3-14/h2-3,6-11,17,40H,4-5,12-13,34H2,1H3,(H,35,39)/t26-,27+/m1/s1
InChIKeyJYQRVSAGUBAFHH-SXOMAYOGSA-N
MW573.52 g/mol
LogP4.05
Rot. Bonds6

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide (PubChem CID 165436722) has the molecular formula C28H24F5N5O3 and a molecular weight of 573.52 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide
PubChem CID165436722
Molecular FormulaC28H24F5N5O3
Molecular Weight573.52 g/mol
Exact Mass573.18
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide
SMILESCn1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc(F)c2n1
InChIInChI=1S/C28H24F5N5O3/c1-38-11-16-8-15(9-20(30)22(16)37-38)25(39)35-12-26(40,17-4-5-17)21-10-19-24(41-13-27(19,34)28(31,32)33)23(36-21)14-2-6-18(29)7-3-14/h2-3,6-11,17,40H,4-5,12-13,34H2,1H3,(H,35,39)/t26-,27+/m1/s1
InChIKeyJYQRVSAGUBAFHH-SXOMAYOGSA-N
XLogP4.05
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide (CID 165436722) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide is Cn1cc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc(F)c2n1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide?
The InChIKey is JYQRVSAGUBAFHH-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H24F5N5O3/c1-38-11-16-8-15(9-20(30)22(16)37-38)25(39)35-12-26(40,17-4-5-17)21-10-19-24(41-13-27(19,34)28(31,32)33)23(36-21)14-2-6-18(29)7-3-14/h2-3,6-11,17,40H,4-5,12-13,34H2,1H3,(H,35,39)/t26-,27+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-fluoro-2-methylindazole-5-carboxamide is sourced from PubChem (CID 165436722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).