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

C30H28F4N6O5 — CID 156809861

IUPACN-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(/N=C(/N)NC#N)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C30H28F4N6O5/c1-28(42,13-37-26(41)17-5-10-21(22(11-17)43-2)45-19-8-9-19)23-12-20-25(24(39-23)16-3-6-18(31)7-4-16)44-14-29(20,30(32,33)34)40-27(36)38-15-35/h3-7,10-12,19,42H,8-9,13-14H2,1-2H3,(H,37,41)(H3,36,38,40)/t28-,29-/m0/s1
InChIKeyBOEAIOMWQVEEHF-VMPREFPWSA-N
MW628.58 g/mol
LogP3.61
Rot. Bonds9

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

N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 156809861) has the molecular formula C30H28F4N6O5 and a molecular weight of 628.58 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID156809861
Molecular FormulaC30H28F4N6O5
Molecular Weight628.58 g/mol
Exact Mass628.21
IUPAC NameN-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(/N=C(/N)NC#N)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C30H28F4N6O5/c1-28(42,13-37-26(41)17-5-10-21(22(11-17)43-2)45-19-8-9-19)23-12-20-25(24(39-23)16-3-6-18(31)7-4-16)44-14-29(20,30(32,33)34)40-27(36)38-15-35/h3-7,10-12,19,42H,8-9,13-14H2,1-2H3,(H,37,41)(H3,36,38,40)/t28-,29-/m0/s1
InChIKeyBOEAIOMWQVEEHF-VMPREFPWSA-N
XLogP3.61
TPSA164.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.58
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 156809861) is N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(/N=C(/N)NC#N)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is BOEAIOMWQVEEHF-VMPREFPWSA-N. The full InChI is InChI=1S/C30H28F4N6O5/c1-28(42,13-37-26(41)17-5-10-21(22(11-17)43-2)45-19-8-9-19)23-12-20-25(24(39-23)16-3-6-18(31)7-4-16)44-14-29(20,30(32,33)34)40-27(36)38-15-35/h3-7,10-12,19,42H,8-9,13-14H2,1-2H3,(H,37,41)(H3,36,38,40)/t28-,29-/m0/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 628.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-[[amino-(cyanoamino)methylidene]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 156809861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).