molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C16H16F3N5O — CID 159556744

IUPACmolecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ncnc3[nH]ccc23)c[nH]1)N1CCCC1C(F)(F)F.[H][H]
InChIInChI=1S/C16H14F3N5O.H2/c17-16(18,19)12-2-1-5-24(12)15(25)11-6-9(7-21-11)13-10-3-4-20-14(10)23-8-22-13;/h3-4,6-8,12,21H,1-2,5H2,(H,20,22,23);1H
InChIKeyMGBZFCXNJCCHMB-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.37
Rot. Bonds2

About molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone

molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 159556744) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namemolecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID159556744
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Namemolecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(-c2ncnc3[nH]ccc23)c[nH]1)N1CCCC1C(F)(F)F.[H][H]
InChIInChI=1S/C16H14F3N5O.H2/c17-16(18,19)12-2-1-5-24(12)15(25)11-6-9(7-21-11)13-10-3-4-20-14(10)23-8-22-13;/h3-4,6-8,12,21H,1-2,5H2,(H,20,22,23);1H
InChIKeyMGBZFCXNJCCHMB-UHFFFAOYSA-N
XLogP3.37
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 159556744) is molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(-c2ncnc3[nH]ccc23)c[nH]1)N1CCCC1C(F)(F)F.[H][H].
What is the InChIKey of molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MGBZFCXNJCCHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O.H2/c17-16(18,19)12-2-1-5-24(12)15(25)11-6-9(7-21-11)13-10-3-4-20-14(10)23-8-22-13;/h3-4,6-8,12,21H,1-2,5H2,(H,20,22,23);1H.
What are the key properties of molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 351.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 159556744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).