tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate

C24H28F2N4O4 — CID 163377498

IUPACtert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate
SMILESCO[C@@]1(c2cc(C(F)F)cc(-c3cc(C)n4cnc(NC(=O)OC(C)(C)C)cc34)n2)CCOC1
InChIInChI=1S/C24H28F2N4O4/c1-14-8-16(18-11-20(27-13-30(14)18)29-22(31)34-23(2,3)4)17-9-15(21(25)26)10-19(28-17)24(32-5)6-7-33-12-24/h8-11,13,21H,6-7,12H2,1-5H3,(H,29,31)/t24-/m0/s1
InChIKeyNNDJNYYKDWAUPU-DEOSSOPVSA-N
MW474.51 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate

tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate (PubChem CID 163377498) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate
PubChem CID163377498
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Nametert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate
SMILESCO[C@@]1(c2cc(C(F)F)cc(-c3cc(C)n4cnc(NC(=O)OC(C)(C)C)cc34)n2)CCOC1
InChIInChI=1S/C24H28F2N4O4/c1-14-8-16(18-11-20(27-13-30(14)18)29-22(31)34-23(2,3)4)17-9-15(21(25)26)10-19(28-17)24(32-5)6-7-33-12-24/h8-11,13,21H,6-7,12H2,1-5H3,(H,29,31)/t24-/m0/s1
InChIKeyNNDJNYYKDWAUPU-DEOSSOPVSA-N
XLogP5.25
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[4-[(1,1-dioxothietan-3-yl)methoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]urea
CID 163377479
N-[1-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-3-methylpyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 163377403
5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine
CID 163377552
N-[3-[4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 151147831
tert-butyl 5-acetamido-3-[4-[(3S)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-[(3S)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139485182
tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139485183
N-[3-[6-[(3R)-3-methoxyoxolan-3-yl]-4-propoxy-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139482485
N-[3-[6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139464816
N-[1-[6-(3-methoxyoxolan-3-yl)-4-methyl-2-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]pyridin-6-yl]acetamide
CID 163261755
N-[5-[6-[(3S)-3-methoxyoxolan-3-yl]-4-methyl-2-pyridinyl]-7-methylpyrrolo[2,3-c]pyridazin-3-yl]acetamide
CID 163377508
N-[3-[4-(methoxymethyl)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]acetamide
CID 139464914
N-[1-[6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170577665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate (CID 163377498) is tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate is CO[C@@]1(c2cc(C(F)F)cc(-c3cc(C)n4cnc(NC(=O)OC(C)(C)C)cc34)n2)CCOC1.
What is the InChIKey of tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate?
The InChIKey is NNDJNYYKDWAUPU-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-14-8-16(18-11-20(27-13-30(14)18)29-22(31)34-23(2,3)4)17-9-15(21(25)26)10-19(28-17)24(32-5)6-7-33-12-24/h8-11,13,21H,6-7,12H2,1-5H3,(H,29,31)/t24-/m0/s1.
What are the key properties of tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate?
tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate has a molecular weight of 474.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(difluoromethyl)-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-methylpyrrolo[1,2-c]pyrimidin-3-yl]carbamate is sourced from PubChem (CID 163377498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).