4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide

C31H29F5N4O3 — CID 156809866

IUPAC4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide
SMILESC/N=C/c1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)c(F)c4)n2)OCC3C(F)(F)F)C2CC2)cc(OC2CC2)c1N
InChIInChI=1S/C31H29F5N4O3/c1-38-12-18-8-17(10-26(27(18)37)43-19-5-6-19)30(41)39-13-21(15-2-3-15)25-11-20-22(31(34,35)36)14-42-29(20)28(40-25)16-4-7-23(32)24(33)9-16/h4,7-12,15,19,21-22H,2-3,5-6,13-14,37H2,1H3,(H,39,41)/b38-12+/t21-,22?/m0/s1
InChIKeyPWWSKPPKXKXQRA-WLVFNZKGSA-N
MW600.59 g/mol
LogP6.16
Rot. Bonds9

About 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide

4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide (PubChem CID 156809866) has the molecular formula C31H29F5N4O3 and a molecular weight of 600.59 g/mol. Its IUPAC name is 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide
PubChem CID156809866
Molecular FormulaC31H29F5N4O3
Molecular Weight600.59 g/mol
Exact Mass600.22
IUPAC Name4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide
SMILESC/N=C/c1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)c(F)c4)n2)OCC3C(F)(F)F)C2CC2)cc(OC2CC2)c1N
InChIInChI=1S/C31H29F5N4O3/c1-38-12-18-8-17(10-26(27(18)37)43-19-5-6-19)30(41)39-13-21(15-2-3-15)25-11-20-22(31(34,35)36)14-42-29(20)28(40-25)16-4-7-23(32)24(33)9-16/h4,7-12,15,19,21-22H,2-3,5-6,13-14,37H2,1H3,(H,39,41)/b38-12+/t21-,22?/m0/s1
InChIKeyPWWSKPPKXKXQRA-WLVFNZKGSA-N
XLogP6.16
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide?
The IUPAC name of 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide (CID 156809866) is 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide.
What is the SMILES notation for 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide?
The canonical SMILES for 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide is C/N=C/c1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)c(F)c4)n2)OCC3C(F)(F)F)C2CC2)cc(OC2CC2)c1N.
What is the InChIKey of 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide?
The InChIKey is PWWSKPPKXKXQRA-WLVFNZKGSA-N. The full InChI is InChI=1S/C31H29F5N4O3/c1-38-12-18-8-17(10-26(27(18)37)43-19-5-6-19)30(41)39-13-21(15-2-3-15)25-11-20-22(31(34,35)36)14-42-29(20)28(40-25)16-4-7-23(32)24(33)9-16/h4,7-12,15,19,21-22H,2-3,5-6,13-14,37H2,1H3,(H,39,41)/b38-12+/t21-,22?/m0/s1.
What are the key properties of 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide?
4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide has a molecular weight of 600.59 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-cyclopropyloxy-5-(methyliminomethyl)benzamide is sourced from PubChem (CID 156809866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).