N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide

C41H47F2N5O4Si — CID 142504177

IUPACN-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)N(C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C41H47F2N5O4Si/c1-39(2,3)53(31-12-8-6-9-13-31,32-14-10-7-11-15-32)52-27-22-35(37(49)46-36-21-20-33-34(45-36)28-44-47-33)48(4)38(50)40(23-25-41(42,43)26-24-40)29-16-18-30(51-5)19-17-29/h6-21,28,35H,22-27H2,1-5H3,(H,44,47)(H,45,46,49)/t35-/m1/s1
InChIKeyUXAZRUNYNQOJAQ-PGUFJCEWSA-N
MW739.94 g/mol
LogP6.85
Rot. Bonds12

About N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide

N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 142504177) has the molecular formula C41H47F2N5O4Si and a molecular weight of 739.94 g/mol. Its IUPAC name is N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide
PubChem CID142504177
Molecular FormulaC41H47F2N5O4Si
Molecular Weight739.94 g/mol
Exact Mass739.34
IUPAC NameN-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)N(C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C41H47F2N5O4Si/c1-39(2,3)53(31-12-8-6-9-13-31,32-14-10-7-11-15-32)52-27-22-35(37(49)46-36-21-20-33-34(45-36)28-44-47-33)48(4)38(50)40(23-25-41(42,43)26-24-40)29-16-18-30(51-5)19-17-29/h6-21,28,35H,22-27H2,1-5H3,(H,44,47)(H,45,46,49)/t35-/m1/s1
InChIKeyUXAZRUNYNQOJAQ-PGUFJCEWSA-N
XLogP6.85
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.94
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide (CID 142504177) is N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide is COc1ccc(C2(C(=O)N(C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is UXAZRUNYNQOJAQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C41H47F2N5O4Si/c1-39(2,3)53(31-12-8-6-9-13-31,32-14-10-7-11-15-32)52-27-22-35(37(49)46-36-21-20-33-34(45-36)28-44-47-33)48(4)38(50)40(23-25-41(42,43)26-24-40)29-16-18-30(51-5)19-17-29/h6-21,28,35H,22-27H2,1-5H3,(H,44,47)(H,45,46,49)/t35-/m1/s1.
What are the key properties of N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide?
N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 739.94 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)butan-2-yl]-4,4-difluoro-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 142504177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).