5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H26FN7O2 — CID 146426598

IUPAC5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(C2=CN(C(C)C)C3N=CC(F)=CC23)nc2c(C(=O)N[C@@H]3CC[C@@H]3O)cnn12
InChIInChI=1S/C22H26FN7O2/c1-11(2)29-10-15(13-6-12(23)8-25-20(13)29)17-7-19(24-3)30-21(27-17)14(9-26-30)22(32)28-16-4-5-18(16)31/h6-11,13,16,18,20,24,31H,4-5H2,1-3H3,(H,28,32)/t13?,16-,18+,20?/m1/s1
InChIKeyPHBQRCXMYRAMRT-AREWKCRZSA-N
MW439.50 g/mol
LogP1.97
Rot. Bonds5

About 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146426598) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146426598
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(C2=CN(C(C)C)C3N=CC(F)=CC23)nc2c(C(=O)N[C@@H]3CC[C@@H]3O)cnn12
InChIInChI=1S/C22H26FN7O2/c1-11(2)29-10-15(13-6-12(23)8-25-20(13)29)17-7-19(24-3)30-21(27-17)14(9-26-30)22(32)28-16-4-5-18(16)31/h6-11,13,16,18,20,24,31H,4-5H2,1-3H3,(H,28,32)/t13?,16-,18+,20?/m1/s1
InChIKeyPHBQRCXMYRAMRT-AREWKCRZSA-N
XLogP1.97
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-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-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146426598) is 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(C2=CN(C(C)C)C3N=CC(F)=CC23)nc2c(C(=O)N[C@@H]3CC[C@@H]3O)cnn12.
What is the InChIKey of 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PHBQRCXMYRAMRT-AREWKCRZSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-11(2)29-10-15(13-6-12(23)8-25-20(13)29)17-7-19(24-3)30-21(27-17)14(9-26-30)22(32)28-16-4-5-18(16)31/h6-11,13,16,18,20,24,31H,4-5H2,1-3H3,(H,28,32)/t13?,16-,18+,20?/m1/s1.
What are the key properties of 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1-propan-2-yl-3a,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146426598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).