tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C30H34FN5O4 — CID 58783755

IUPACtert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(-c3ccccc3F)cn12
InChIInChI=1S/C30H34FN5O4/c1-29(2,3)40-28(38)33-30(4,5)27(37)32-24(19-39-18-20-11-7-6-8-12-20)26-35-34-25-16-15-21(17-36(25)26)22-13-9-10-14-23(22)31/h6-17,24H,18-19H2,1-5H3,(H,32,37)(H,33,38)/t24-/m1/s1
InChIKeyPVUNVRPLWBKQLE-XMMPIXPASA-N
MW547.63 g/mol
LogP5.21
Rot. Bonds9

About tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 58783755) has the molecular formula C30H34FN5O4 and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID58783755
Molecular FormulaC30H34FN5O4
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(-c3ccccc3F)cn12
InChIInChI=1S/C30H34FN5O4/c1-29(2,3)40-28(38)33-30(4,5)27(37)32-24(19-39-18-20-11-7-6-8-12-20)26-35-34-25-16-15-21(17-36(25)26)22-13-9-10-14-23(22)31/h6-17,24H,18-19H2,1-5H3,(H,32,37)(H,33,38)/t24-/m1/s1
InChIKeyPVUNVRPLWBKQLE-XMMPIXPASA-N
XLogP5.21
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 58783755) is tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(-c3ccccc3F)cn12.
What is the InChIKey of tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is PVUNVRPLWBKQLE-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34FN5O4/c1-29(2,3)40-28(38)33-30(4,5)27(37)32-24(19-39-18-20-11-7-6-8-12-20)26-35-34-25-16-15-21(17-36(25)26)22-13-9-10-14-23(22)31/h6-17,24H,18-19H2,1-5H3,(H,32,37)(H,33,38)/t24-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 547.63 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(1S)-1-[6-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-phenylmethoxyethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58783755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).