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

C21H22FN7O — CID 137449639

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C21H22FN7O/c1-11(2)28-10-14(12-5-4-6-24-19(12)28)16-8-18(23-3)29-20(26-16)13(9-25-29)21(30)27-17-7-15(17)22/h4-6,8-11,15,17,23H,7H2,1-3H3,(H,27,30)/t15-,17+/m1/s1
InChIKeyFMTXYJRCPRSKAP-WBVHZDCISA-N
MW407.45 g/mol
LogP3.21
Rot. Bonds5

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

N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449639) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449639
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C21H22FN7O/c1-11(2)28-10-14(12-5-4-6-24-19(12)28)16-8-18(23-3)29-20(26-16)13(9-25-29)21(30)27-17-7-15(17)22/h4-6,8-11,15,17,23H,7H2,1-3H3,(H,27,30)/t15-,17+/m1/s1
InChIKeyFMTXYJRCPRSKAP-WBVHZDCISA-N
XLogP3.21
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449639) is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C(C)C)c3ncccc23)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FMTXYJRCPRSKAP-WBVHZDCISA-N. The full InChI is InChI=1S/C21H22FN7O/c1-11(2)28-10-14(12-5-4-6-24-19(12)28)16-8-18(23-3)29-20(26-16)13(9-25-29)21(30)27-17-7-15(17)22/h4-6,8-11,15,17,23H,7H2,1-3H3,(H,27,30)/t15-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).