benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C34H34F2N8O2 — CID 118221113

IUPACbenzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6C(NC(=O)OCc7ccccc7)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H34F2N8O2/c1-19(2)44-20(3)40-32-27(35)9-23(10-29(32)44)24-11-30(37-14-28(24)36)41-33-38-12-22(13-39-33)15-43-16-25-26(17-43)31(25)42-34(45)46-18-21-7-5-4-6-8-21/h4-14,19,25-26,31H,15-18H2,1-3H3,(H,42,45)(H,37,38,39,41)/t25-,26+,31?
InChIKeyVYPVSMCNXWZSHK-PUEMECIWSA-N
MW624.70 g/mol
LogP6.16
Rot. Bonds9

About benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 118221113) has the molecular formula C34H34F2N8O2 and a molecular weight of 624.70 g/mol. Its IUPAC name is benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID118221113
Molecular FormulaC34H34F2N8O2
Molecular Weight624.70 g/mol
Exact Mass624.28
IUPAC Namebenzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6C(NC(=O)OCc7ccccc7)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H34F2N8O2/c1-19(2)44-20(3)40-32-27(35)9-23(10-29(32)44)24-11-30(37-14-28(24)36)41-33-38-12-22(13-39-33)15-43-16-25-26(17-43)31(25)42-34(45)46-18-21-7-5-4-6-8-21/h4-14,19,25-26,31H,15-18H2,1-3H3,(H,42,45)(H,37,38,39,41)/t25-,26+,31?
InChIKeyVYPVSMCNXWZSHK-PUEMECIWSA-N
XLogP6.16
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 118221113) is benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(CN5C[C@@H]6C(NC(=O)OCc7ccccc7)[C@@H]6C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is VYPVSMCNXWZSHK-PUEMECIWSA-N. The full InChI is InChI=1S/C34H34F2N8O2/c1-19(2)44-20(3)40-32-27(35)9-23(10-29(32)44)24-11-30(37-14-28(24)36)41-33-38-12-22(13-39-33)15-43-16-25-26(17-43)31(25)42-34(45)46-18-21-7-5-4-6-8-21/h4-14,19,25-26,31H,15-18H2,1-3H3,(H,42,45)(H,37,38,39,41)/t25-,26+,31?.
What are the key properties of benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 624.70 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,5S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 118221113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).