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

C31H29F4N5O4 — CID 165436723

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-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(OC3CC3)c2n1
InChIInChI=1S/C31H29F4N5O4/c1-40-13-18-10-17(11-23(25(18)39-40)44-21-8-9-21)28(41)37-14-29(42,19-4-5-19)24-12-22-27(43-15-30(22,36)31(33,34)35)26(38-24)16-2-6-20(32)7-3-16/h2-3,6-7,10-13,19,21,42H,4-5,8-9,14-15,36H2,1H3,(H,37,41)/t29-,30+/m1/s1
InChIKeyCWDHTTQNPKFOCU-IHLOFXLRSA-N
MW611.60 g/mol
LogP4.45
Rot. Bonds8

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-cyclopropyloxy-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-cyclopropyloxy-2-methylindazole-5-carboxamide (PubChem CID 165436723) has the molecular formula C31H29F4N5O4 and a molecular weight of 611.60 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-cyclopropyloxy-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-cyclopropyloxy-2-methylindazole-5-carboxamide
PubChem CID165436723
Molecular FormulaC31H29F4N5O4
Molecular Weight611.60 g/mol
Exact Mass611.22
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-cyclopropyloxy-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(OC3CC3)c2n1
InChIInChI=1S/C31H29F4N5O4/c1-40-13-18-10-17(11-23(25(18)39-40)44-21-8-9-21)28(41)37-14-29(42,19-4-5-19)24-12-22-27(43-15-30(22,36)31(33,34)35)26(38-24)16-2-6-20(32)7-3-16/h2-3,6-7,10-13,19,21,42H,4-5,8-9,14-15,36H2,1H3,(H,37,41)/t29-,30+/m1/s1
InChIKeyCWDHTTQNPKFOCU-IHLOFXLRSA-N
XLogP4.45
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 54.45
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-cyclopropyloxy-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-cyclopropyloxy-2-methylindazole-5-carboxamide (CID 165436723) 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-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-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(OC3CC3)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-cyclopropyloxy-2-methylindazole-5-carboxamide?
The InChIKey is CWDHTTQNPKFOCU-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H29F4N5O4/c1-40-13-18-10-17(11-23(25(18)39-40)44-21-8-9-21)28(41)37-14-29(42,19-4-5-19)24-12-22-27(43-15-30(22,36)31(33,34)35)26(38-24)16-2-6-20(32)7-3-16/h2-3,6-7,10-13,19,21,42H,4-5,8-9,14-15,36H2,1H3,(H,37,41)/t29-,30+/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-cyclopropyloxy-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-cyclopropyloxy-2-methylindazole-5-carboxamide has a molecular weight of 611.60 g/mol, XLogP of 4.45, 8 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-cyclopropyloxy-2-methylindazole-5-carboxamide is sourced from PubChem (CID 165436723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).