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

C22H21F2N7O2 — CID 146559965

IUPAC5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C22H21F2N7O2/c1-25-18-7-15(13-10-30(17-8-22(17,23)24)19-11(13)3-2-6-26-19)28-20-12(9-27-31(18)20)21(33)29-14-4-5-16(14)32/h2-3,6-7,9-10,14,16-17,25,32H,4-5,8H2,1H3,(H,29,33)/t14-,16+,17-/m0/s1
InChIKeyPEFPWHIUEHVICS-UAGQMJEPSA-N
MW453.45 g/mol
LogP2.62
Rot. Bonds5

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

5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559965) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559965
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12
InChIInChI=1S/C22H21F2N7O2/c1-25-18-7-15(13-10-30(17-8-22(17,23)24)19-11(13)3-2-6-26-19)28-20-12(9-27-31(18)20)21(33)29-14-4-5-16(14)32/h2-3,6-7,9-10,14,16-17,25,32H,4-5,8H2,1H3,(H,29,33)/t14-,16+,17-/m0/s1
InChIKeyPEFPWHIUEHVICS-UAGQMJEPSA-N
XLogP2.62
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559965) is 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CC3(F)F)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@H]3O)cnn12.
What is the InChIKey of 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PEFPWHIUEHVICS-UAGQMJEPSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-25-18-7-15(13-10-30(17-8-22(17,23)24)19-11(13)3-2-6-26-19)28-20-12(9-27-31(18)20)21(33)29-14-4-5-16(14)32/h2-3,6-7,9-10,14,16-17,25,32H,4-5,8H2,1H3,(H,29,33)/t14-,16+,17-/m0/s1.
What are the key properties of 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).