N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

C28H22F7N5O5 — CID 171406019

IUPACN-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N=[N+]=[N-])C(F)(F)F)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C28H22F7N5O5/c1-43-20-10-15(4-9-19(20)45-17-7-8-17)24(41)37-12-26(42,28(33,34)35)21-11-18-23(22(38-21)14-2-5-16(29)6-3-14)44-13-25(18,39-40-36)27(30,31)32/h2-6,9-11,17,42H,7-8,12-13H2,1H3,(H,37,41)/t25-,26-/m0/s1
InChIKeyQQYUKKDZQVTLBF-UIOOFZCWSA-N
MW641.50 g/mol
LogP6.08
Rot. Bonds9

About N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 171406019) has the molecular formula C28H22F7N5O5 and a molecular weight of 641.50 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID171406019
Molecular FormulaC28H22F7N5O5
Molecular Weight641.50 g/mol
Exact Mass641.15
IUPAC NameN-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N=[N+]=[N-])C(F)(F)F)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C28H22F7N5O5/c1-43-20-10-15(4-9-19(20)45-17-7-8-17)24(41)37-12-26(42,28(33,34)35)21-11-18-23(22(38-21)14-2-5-16(29)6-3-14)44-13-25(18,39-40-36)27(30,31)32/h2-6,9-11,17,42H,7-8,12-13H2,1H3,(H,37,41)/t25-,26-/m0/s1
InChIKeyQQYUKKDZQVTLBF-UIOOFZCWSA-N
XLogP6.08
TPSA138.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.50
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 171406019) is N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N=[N+]=[N-])C(F)(F)F)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is QQYUKKDZQVTLBF-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H22F7N5O5/c1-43-20-10-15(4-9-19(20)45-17-7-8-17)24(41)37-12-26(42,28(33,34)35)21-11-18-23(22(38-21)14-2-5-16(29)6-3-14)44-13-25(18,39-40-36)27(30,31)32/h2-6,9-11,17,42H,7-8,12-13H2,1H3,(H,37,41)/t25-,26-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 641.50 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-azido-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 171406019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).