7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H32FN7O3 — CID 153486163

IUPAC7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3CC[C@H]3O)cnn12
InChIInChI=1S/C31H32FN7O3/c1-37(16-19-6-3-2-4-7-19)28-14-25(35-30-21(15-34-39(28)30)31(41)36-24-9-10-27(24)40)22-17-38(26-11-13-42-18-23(26)32)29-20(22)8-5-12-33-29/h2-8,12,14-15,17,23-24,26-27,40H,9-11,13,16,18H2,1H3,(H,36,41)/t23-,24?,26-,27-/m1/s1
InChIKeyRTCFDPDWRFWPLD-MOGGUXGYSA-N
MW569.64 g/mol
LogP3.93
Rot. Bonds7

About 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 153486163) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID153486163
Molecular FormulaC31H32FN7O3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Name7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3CC[C@H]3O)cnn12
InChIInChI=1S/C31H32FN7O3/c1-37(16-19-6-3-2-4-7-19)28-14-25(35-30-21(15-34-39(28)30)31(41)36-24-9-10-27(24)40)22-17-38(26-11-13-42-18-23(26)32)29-20(22)8-5-12-33-29/h2-8,12,14-15,17,23-24,26-27,40H,9-11,13,16,18H2,1H3,(H,36,41)/t23-,24?,26-,27-/m1/s1
InChIKeyRTCFDPDWRFWPLD-MOGGUXGYSA-N
XLogP3.93
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 153486163) is 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(Cc1ccccc1)c1cc(-c2cn([C@@H]3CCOC[C@H]3F)c3ncccc23)nc2c(C(=O)NC3CC[C@H]3O)cnn12.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RTCFDPDWRFWPLD-MOGGUXGYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-37(16-19-6-3-2-4-7-19)28-14-25(35-30-21(15-34-39(28)30)31(41)36-24-9-10-27(24)40)22-17-38(26-11-13-42-18-23(26)32)29-20(22)8-5-12-33-29/h2-8,12,14-15,17,23-24,26-27,40H,9-11,13,16,18H2,1H3,(H,36,41)/t23-,24?,26-,27-/m1/s1.
What are the key properties of 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 153486163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).