(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide

C42H52F4N6O4 — CID 159111243

IUPAC(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@]1(C)CCC(F)(F)CO1)C1=NC=C(c2ccc(-c3ncc(-c4cnc([C@@H](CC(=O)[C@@]5(C)CCC(F)(F)CO5)C(C)(C)C)[nH]4)cn3)cc2)C1
InChIInChI=1S/C42H52F4N6O4/c1-37(2,3)29(18-32(53)39(7)13-15-41(43,44)23-55-39)35-50-22-31(51-35)28-20-48-34(49-21-28)26-11-9-25(10-12-26)27-17-30(47-19-27)33(38(4,5)6)52-36(54)40(8)14-16-42(45,46)24-56-40/h9-12,19-22,29,33H,13-18,23-24H2,1-8H3,(H,50,51)(H,52,54)/t29-,33-,39-,40-/m1/s1
InChIKeyDFWXHTRSXKOQFO-YPGLNSIWSA-N
MW780.91 g/mol
LogP8.75
Rot. Bonds10

About (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide

(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide (PubChem CID 159111243) has the molecular formula C42H52F4N6O4 and a molecular weight of 780.91 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
PubChem CID159111243
Molecular FormulaC42H52F4N6O4
Molecular Weight780.91 g/mol
Exact Mass780.40
IUPAC Name(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@]1(C)CCC(F)(F)CO1)C1=NC=C(c2ccc(-c3ncc(-c4cnc([C@@H](CC(=O)[C@@]5(C)CCC(F)(F)CO5)C(C)(C)C)[nH]4)cn3)cc2)C1
InChIInChI=1S/C42H52F4N6O4/c1-37(2,3)29(18-32(53)39(7)13-15-41(43,44)23-55-39)35-50-22-31(51-35)28-20-48-34(49-21-28)26-11-9-25(10-12-26)27-17-30(47-19-27)33(38(4,5)6)52-36(54)40(8)14-16-42(45,46)24-56-40/h9-12,19-22,29,33H,13-18,23-24H2,1-8H3,(H,50,51)(H,52,54)/t29-,33-,39-,40-/m1/s1
InChIKeyDFWXHTRSXKOQFO-YPGLNSIWSA-N
XLogP8.75
TPSA131.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide (CID 159111243) is (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@]1(C)CCC(F)(F)CO1)C1=NC=C(c2ccc(-c3ncc(-c4cnc([C@@H](CC(=O)[C@@]5(C)CCC(F)(F)CO5)C(C)(C)C)[nH]4)cn3)cc2)C1.
What is the InChIKey of (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?
The InChIKey is DFWXHTRSXKOQFO-YPGLNSIWSA-N. The full InChI is InChI=1S/C42H52F4N6O4/c1-37(2,3)29(18-32(53)39(7)13-15-41(43,44)23-55-39)35-50-22-31(51-35)28-20-48-34(49-21-28)26-11-9-25(10-12-26)27-17-30(47-19-27)33(38(4,5)6)52-36(54)40(8)14-16-42(45,46)24-56-40/h9-12,19-22,29,33H,13-18,23-24H2,1-8H3,(H,50,51)(H,52,54)/t29-,33-,39-,40-/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide?
(2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide has a molecular weight of 780.91 g/mol, XLogP of 8.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[4-[4-[5-[2-[(3S)-1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-4,4-dimethyl-1-oxopentan-3-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide is sourced from PubChem (CID 159111243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).