benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate

C38H35FN10O4 — CID 175957776

IUPACbenzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4Cn4nccn4)C[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C38H35FN10O4/c1-38(2,45-37(51)52-23-24-7-4-3-5-8-24)26-17-31(25-9-11-27(39)12-10-25)44-33(18-26)53-34-28-19-47(20-29(28)34)35(50)30-21-48(36-40-13-6-14-41-36)46-32(30)22-49-42-15-16-43-49/h3-18,21,28-29,34H,19-20,22-23H2,1-2H3,(H,45,51)/t28-,29+,34?
InChIKeyNCTOCFBMQZYREW-IGCCQOQFSA-N
MW714.76 g/mol
LogP4.81
Rot. Bonds11

About benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate

benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 175957776) has the molecular formula C38H35FN10O4 and a molecular weight of 714.76 g/mol. Its IUPAC name is benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
PubChem CID175957776
Molecular FormulaC38H35FN10O4
Molecular Weight714.76 g/mol
Exact Mass714.28
IUPAC Namebenzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCc1ccccc1)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4Cn4nccn4)C[C@@H]23)nc(-c2ccc(F)cc2)c1
InChIInChI=1S/C38H35FN10O4/c1-38(2,45-37(51)52-23-24-7-4-3-5-8-24)26-17-31(25-9-11-27(39)12-10-25)44-33(18-26)53-34-28-19-47(20-29(28)34)35(50)30-21-48(36-40-13-6-14-41-36)46-32(30)22-49-42-15-16-43-49/h3-18,21,28-29,34H,19-20,22-23H2,1-2H3,(H,45,51)/t28-,29+,34?
InChIKeyNCTOCFBMQZYREW-IGCCQOQFSA-N
XLogP4.81
TPSA155.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate (CID 175957776) is benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate is CC(C)(NC(=O)OCc1ccccc1)c1cc(OC2[C@H]3CN(C(=O)c4cn(-c5ncccn5)nc4Cn4nccn4)C[C@@H]23)nc(-c2ccc(F)cc2)c1.
What is the InChIKey of benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is NCTOCFBMQZYREW-IGCCQOQFSA-N. The full InChI is InChI=1S/C38H35FN10O4/c1-38(2,45-37(51)52-23-24-7-4-3-5-8-24)26-17-31(25-9-11-27(39)12-10-25)44-33(18-26)53-34-28-19-47(20-29(28)34)35(50)30-21-48(36-40-13-6-14-41-36)46-32(30)22-49-42-15-16-43-49/h3-18,21,28-29,34H,19-20,22-23H2,1-2H3,(H,45,51)/t28-,29+,34?.
What are the key properties of benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate?
benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 714.76 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[1-pyrimidin-2-yl-3-(triazol-2-ylmethyl)pyrazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 175957776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).