tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H30ClF2N5O4 — CID 175988056

IUPACtert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1c(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)cncc1Nc1ncc(Cl)cc1F
InChIInChI=1S/C27H30ClF2N5O4/c1-15-17(12-31-14-20(15)34-22-19(29)11-18(28)13-33-22)10-16-8-9-32-23(21(16)30)35(24(36)38-26(2,3)4)25(37)39-27(5,6)7/h8-9,11-14H,10H2,1-7H3,(H,33,34)
InChIKeyHVZATYUJLXMVIZ-UHFFFAOYSA-N
MW562.02 g/mol
LogP7.12
Rot. Bonds5

About tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175988056) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID175988056
Molecular FormulaC27H30ClF2N5O4
Molecular Weight562.02 g/mol
Exact Mass561.20
IUPAC Nametert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1c(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)cncc1Nc1ncc(Cl)cc1F
InChIInChI=1S/C27H30ClF2N5O4/c1-15-17(12-31-14-20(15)34-22-19(29)11-18(28)13-33-22)10-16-8-9-32-23(21(16)30)35(24(36)38-26(2,3)4)25(37)39-27(5,6)7/h8-9,11-14H,10H2,1-7H3,(H,33,34)
InChIKeyHVZATYUJLXMVIZ-UHFFFAOYSA-N
XLogP7.12
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175988056) is tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(Cc2ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)cncc1Nc1ncc(Cl)cc1F.
What is the InChIKey of tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HVZATYUJLXMVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-15-17(12-31-14-20(15)34-22-19(29)11-18(28)13-33-22)10-16-8-9-32-23(21(16)30)35(24(36)38-26(2,3)4)25(37)39-27(5,6)7/h8-9,11-14H,10H2,1-7H3,(H,33,34).
What are the key properties of tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 562.02 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[(5-chloro-3-fluoro-2-pyridinyl)amino]-4-methyl-3-pyridinyl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175988056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).