[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone

C23H27FN6O — CID 26321648

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CC[C@H](N(C)C)C2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C23H27FN6O/c1-15(2)21-18(22(31)29-12-10-16(14-29)28(3)4)13-26-30(21)23-25-11-9-20(27-23)17-7-5-6-8-19(17)24/h5-9,11,13,15-16H,10,12,14H2,1-4H3/t16-/m0/s1
InChIKeyGXNWQVVOACIULY-INIZCTEOSA-N
MW422.51 g/mol
LogP3.37
Rot. Bonds5

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 26321648) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
PubChem CID26321648
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CC[C@H](N(C)C)C2)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C23H27FN6O/c1-15(2)21-18(22(31)29-12-10-16(14-29)28(3)4)13-26-30(21)23-25-11-9-20(27-23)17-7-5-6-8-19(17)24/h5-9,11,13,15-16H,10,12,14H2,1-4H3/t16-/m0/s1
InChIKeyGXNWQVVOACIULY-INIZCTEOSA-N
XLogP3.37
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone (CID 26321648) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone is CC(C)c1c(C(=O)N2CC[C@H](N(C)C)C2)cnn1-c1nccc(-c2ccccc2F)n1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
The InChIKey is GXNWQVVOACIULY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-15(2)21-18(22(31)29-12-10-16(14-29)28(3)4)13-26-30(21)23-25-11-9-20(27-23)17-7-5-6-8-19(17)24/h5-9,11,13,15-16H,10,12,14H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 422.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 26321648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).