1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C19H19F3N6O — CID 56837029

IUPAC1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H19F3N6O/c1-27(18(29)26-13-4-2-12(3-5-13)19(20,21)22)14-7-9-28(10-14)17-15-6-8-23-16(15)24-11-25-17/h2-6,8,11,14H,7,9-10H2,1H3,(H,26,29)(H,23,24,25)/t14-/m1/s1
InChIKeyVHLFWQNBFYCMBY-CQSZACIVSA-N
MW404.40 g/mol
LogP3.72
Rot. Bonds3

About 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 56837029) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID56837029
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H19F3N6O/c1-27(18(29)26-13-4-2-12(3-5-13)19(20,21)22)14-7-9-28(10-14)17-15-6-8-23-16(15)24-11-25-17/h2-6,8,11,14H,7,9-10H2,1H3,(H,26,29)(H,23,24,25)/t14-/m1/s1
InChIKeyVHLFWQNBFYCMBY-CQSZACIVSA-N
XLogP3.72
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 56837029) is 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VHLFWQNBFYCMBY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-27(18(29)26-13-4-2-12(3-5-13)19(20,21)22)14-7-9-28(10-14)17-15-6-8-23-16(15)24-11-25-17/h2-6,8,11,14H,7,9-10H2,1H3,(H,26,29)(H,23,24,25)/t14-/m1/s1.
What are the key properties of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 404.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).