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

C29H27F4N5O4 — CID 165436713

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)cc2cn(C)nc12
InChIInChI=1S/C29H27F4N5O4/c1-38-12-17-9-16(10-21(41-2)23(17)37-38)26(39)35-13-27(40,18-5-6-18)22-11-20-25(42-14-28(20,34)29(31,32)33)24(36-22)15-3-7-19(30)8-4-15/h3-4,7-12,18,40H,5-6,13-14,34H2,1-2H3,(H,35,39)/t27-,28+/m1/s1
InChIKeyHJPHOUZWTURAOF-IZLXSDGUSA-N
MW585.56 g/mol
LogP3.92
Rot. Bonds7

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-methoxy-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-methoxy-2-methylindazole-5-carboxamide (PubChem CID 165436713) has the molecular formula C29H27F4N5O4 and a molecular weight of 585.56 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-methoxy-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-methoxy-2-methylindazole-5-carboxamide
PubChem CID165436713
Molecular FormulaC29H27F4N5O4
Molecular Weight585.56 g/mol
Exact Mass585.20
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-methoxy-2-methylindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)cc2cn(C)nc12
InChIInChI=1S/C29H27F4N5O4/c1-38-12-17-9-16(10-21(41-2)23(17)37-38)26(39)35-13-27(40,18-5-6-18)22-11-20-25(42-14-28(20,34)29(31,32)33)24(36-22)15-3-7-19(30)8-4-15/h3-4,7-12,18,40H,5-6,13-14,34H2,1-2H3,(H,35,39)/t27-,28+/m1/s1
InChIKeyHJPHOUZWTURAOF-IZLXSDGUSA-N
XLogP3.92
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methoxy-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-methoxy-2-methylindazole-5-carboxamide (CID 165436713) 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-methoxy-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-methoxy-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-methoxy-2-methylindazole-5-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)cc2cn(C)nc12.
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-methoxy-2-methylindazole-5-carboxamide?
The InChIKey is HJPHOUZWTURAOF-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H27F4N5O4/c1-38-12-17-9-16(10-21(41-2)23(17)37-38)26(39)35-13-27(40,18-5-6-18)22-11-20-25(42-14-28(20,34)29(31,32)33)24(36-22)15-3-7-19(30)8-4-15/h3-4,7-12,18,40H,5-6,13-14,34H2,1-2H3,(H,35,39)/t27-,28+/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-methoxy-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-methoxy-2-methylindazole-5-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxy-2-methylindazole-5-carboxamide is sourced from PubChem (CID 165436713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).