5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H24FN7O — CID 137441486

IUPAC5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCn1cc(-c2cc(NC)n3ncc(C(=O)N[C@@H]4C[C@@H]4F)c3n2)c2cccnc21
InChIInChI=1S/C22H24FN7O/c1-3-4-8-29-12-15(13-6-5-7-25-20(13)29)17-10-19(24-2)30-21(27-17)14(11-26-30)22(31)28-18-9-16(18)23/h5-7,10-12,16,18,24H,3-4,8-9H2,1-2H3,(H,28,31)/t16-,18+/m0/s1
InChIKeyIDVLEZRSAZCCDM-FUHWJXTLSA-N
MW421.48 g/mol
LogP3.43
Rot. Bonds7

About 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137441486) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137441486
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCn1cc(-c2cc(NC)n3ncc(C(=O)N[C@@H]4C[C@@H]4F)c3n2)c2cccnc21
InChIInChI=1S/C22H24FN7O/c1-3-4-8-29-12-15(13-6-5-7-25-20(13)29)17-10-19(24-2)30-21(27-17)14(11-26-30)22(31)28-18-9-16(18)23/h5-7,10-12,16,18,24H,3-4,8-9H2,1-2H3,(H,28,31)/t16-,18+/m0/s1
InChIKeyIDVLEZRSAZCCDM-FUHWJXTLSA-N
XLogP3.43
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137441486) is 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCn1cc(-c2cc(NC)n3ncc(C(=O)N[C@@H]4C[C@@H]4F)c3n2)c2cccnc21.
What is the InChIKey of 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IDVLEZRSAZCCDM-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-3-4-8-29-12-15(13-6-5-7-25-20(13)29)17-10-19(24-2)30-21(27-17)14(11-26-30)22(31)28-18-9-16(18)23/h5-7,10-12,16,18,24H,3-4,8-9H2,1-2H3,(H,28,31)/t16-,18+/m0/s1.
What are the key properties of 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137441486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).