(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide

C34H37FN6O4 — CID 171625822

IUPAC(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
SMILESCOc1ccncc1Oc1cccc(F)c1CN1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ncccn3)cc2)C1
InChIInChI=1S/C34H37FN6O4/c1-22(2)34(43)41-23(3)19-40(20-26-27(35)7-5-8-29(26)45-31-18-36-16-13-30(31)44-4)21-28(41)33(42)39-17-24-9-11-25(12-10-24)32-37-14-6-15-38-32/h5-16,18,22-23,28H,17,19-21H2,1-4H3,(H,39,42)/t23-,28-/m1/s1
InChIKeyOKYAYCRQHBIBNC-QDPGVEIFSA-N
MW612.71 g/mol
LogP4.85
Rot. Bonds10

About (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide

(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (PubChem CID 171625822) has the molecular formula C34H37FN6O4 and a molecular weight of 612.71 g/mol. Its IUPAC name is (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
PubChem CID171625822
Molecular FormulaC34H37FN6O4
Molecular Weight612.71 g/mol
Exact Mass612.29
IUPAC Name(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
SMILESCOc1ccncc1Oc1cccc(F)c1CN1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ncccn3)cc2)C1
InChIInChI=1S/C34H37FN6O4/c1-22(2)34(43)41-23(3)19-40(20-26-27(35)7-5-8-29(26)45-31-18-36-16-13-30(31)44-4)21-28(41)33(42)39-17-24-9-11-25(12-10-24)32-37-14-6-15-38-32/h5-16,18,22-23,28H,17,19-21H2,1-4H3,(H,39,42)/t23-,28-/m1/s1
InChIKeyOKYAYCRQHBIBNC-QDPGVEIFSA-N
XLogP4.85
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.71
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide with MolForge

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Related Compounds

(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625887
4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171625796
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide
CID 171625939
4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 174245391
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
CID 171626260
(2R,6R)-4-[(1R)-1-(3-fluoro-4-methyl-2-pyridinyl)-3-methoxypropyl]-6-methyl-1-(2-methylpropanoyl)-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]piperazine-2-carboxamide
CID 171625896
1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]urea
CID 118272184
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929581
4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide
CID 171626026
4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane
CID 171626025
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide (CID 171625822) is (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide is COc1ccncc1Oc1cccc(F)c1CN1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ncccn3)cc2)C1.
What is the InChIKey of (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
The InChIKey is OKYAYCRQHBIBNC-QDPGVEIFSA-N. The full InChI is InChI=1S/C34H37FN6O4/c1-22(2)34(43)41-23(3)19-40(20-26-27(35)7-5-8-29(26)45-31-18-36-16-13-30(31)44-4)21-28(41)33(42)39-17-24-9-11-25(12-10-24)32-37-14-6-15-38-32/h5-16,18,22-23,28H,17,19-21H2,1-4H3,(H,39,42)/t23-,28-/m1/s1.
What are the key properties of (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide?
(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide has a molecular weight of 612.71 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 171625822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).