methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate

C34H35F2N9O5 — CID 176553471

IUPACmethyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(O)c2cnc3c(NC(=O)OC(C)(C)C)ncnn23)C1
InChIInChI=1S/C34H35F2N9O5/c1-33(2,3)50-31(47)42-29-30-39-17-26(45(30)41-19-40-29)28(46)21-15-24(20-9-10-22(35)23(36)14-20)38-16-25(21)44-13-7-11-34(18-44,43-32(48)49-4)27-8-5-6-12-37-27/h5-6,8-10,12,14-17,19,28,46H,7,11,13,18H2,1-4H3,(H,43,48)(H,40,41,42,47)
InChIKeyUPYUFAPLRGPJJM-UHFFFAOYSA-N
MW687.71 g/mol
LogP5.14
Rot. Bonds7

About methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate

methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate (PubChem CID 176553471) has the molecular formula C34H35F2N9O5 and a molecular weight of 687.71 g/mol. Its IUPAC name is methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
PubChem CID176553471
Molecular FormulaC34H35F2N9O5
Molecular Weight687.71 g/mol
Exact Mass687.27
IUPAC Namemethyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(O)c2cnc3c(NC(=O)OC(C)(C)C)ncnn23)C1
InChIInChI=1S/C34H35F2N9O5/c1-33(2,3)50-31(47)42-29-30-39-17-26(45(30)41-19-40-29)28(46)21-15-24(20-9-10-22(35)23(36)14-20)38-16-25(21)44-13-7-11-34(18-44,43-32(48)49-4)27-8-5-6-12-37-27/h5-6,8-10,12,14-17,19,28,46H,7,11,13,18H2,1-4H3,(H,43,48)(H,40,41,42,47)
InChIKeyUPYUFAPLRGPJJM-UHFFFAOYSA-N
XLogP5.14
TPSA168.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.71
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate (CID 176553471) is methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate is COC(=O)NC1(c2ccccn2)CCCN(c2cnc(-c3ccc(F)c(F)c3)cc2C(O)c2cnc3c(NC(=O)OC(C)(C)C)ncnn23)C1.
What is the InChIKey of methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
The InChIKey is UPYUFAPLRGPJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N9O5/c1-33(2,3)50-31(47)42-29-30-39-17-26(45(30)41-19-40-29)28(46)21-15-24(20-9-10-22(35)23(36)14-20)38-16-25(21)44-13-7-11-34(18-44,43-32(48)49-4)27-8-5-6-12-37-27/h5-6,8-10,12,14-17,19,28,46H,7,11,13,18H2,1-4H3,(H,43,48)(H,40,41,42,47).
What are the key properties of methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate?
methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate has a molecular weight of 687.71 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[6-(3,4-difluorophenyl)-4-[hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-pyridinyl]-3-pyridin-2-ylpiperidin-3-yl]carbamate is sourced from PubChem (CID 176553471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).