[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C23H23F2N7O3 — CID 167301743

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@H]3CC3C3CC3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C23H23F2N7O3/c1-11(15-7-13(24)9-27-20(15)25)35-23(34)29-21-19(30-31-32(21)2)18-6-5-14(10-26-18)28-22(33)17-8-16(17)12-3-4-12/h5-7,9-12,16-17H,3-4,8H2,1-2H3,(H,28,33)(H,29,34)/t11-,16?,17+/m1/s1
InChIKeyYQFJBDGTBKHPSV-VVAGSORKSA-N
MW483.48 g/mol
LogP3.84
Rot. Bonds7

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 167301743) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID167301743
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@H]3CC3C3CC3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C23H23F2N7O3/c1-11(15-7-13(24)9-27-20(15)25)35-23(34)29-21-19(30-31-32(21)2)18-6-5-14(10-26-18)28-22(33)17-8-16(17)12-3-4-12/h5-7,9-12,16-17H,3-4,8H2,1-2H3,(H,28,33)(H,29,34)/t11-,16?,17+/m1/s1
InChIKeyYQFJBDGTBKHPSV-VVAGSORKSA-N
XLogP3.84
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 167301743) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@H]3CC3C3CC3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is YQFJBDGTBKHPSV-VVAGSORKSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-11(15-7-13(24)9-27-20(15)25)35-23(34)29-21-19(30-31-32(21)2)18-6-5-14(10-26-18)28-22(33)17-8-16(17)12-3-4-12/h5-7,9-12,16-17H,3-4,8H2,1-2H3,(H,28,33)(H,29,34)/t11-,16?,17+/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 483.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2-cyclopropylcyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 167301743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).