4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H27ClF3N7O3 — CID 71225726

IUPAC4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(Cl)c43)C2)COC1
InChIInChI=1S/C29H27ClF3N7O3/c1-28(14-43-15-28)27(42)39-10-2-3-19(13-39)40-24-20(30)12-36-25(34)22(24)23(38-40)16-4-6-17(7-5-16)26(41)37-21-11-18(8-9-35-21)29(31,32)33/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t19-/m1/s1
InChIKeyMDUUZCCCPYMWCB-LJQANCHMSA-N
MW614.03 g/mol
LogP5.20
Rot. Bonds5

About 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71225726) has the molecular formula C29H27ClF3N7O3 and a molecular weight of 614.03 g/mol. Its IUPAC name is 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71225726
Molecular FormulaC29H27ClF3N7O3
Molecular Weight614.03 g/mol
Exact Mass613.18
IUPAC Name4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(Cl)c43)C2)COC1
InChIInChI=1S/C29H27ClF3N7O3/c1-28(14-43-15-28)27(42)39-10-2-3-19(13-39)40-24-20(30)12-36-25(34)22(24)23(38-40)16-4-6-17(7-5-16)26(41)37-21-11-18(8-9-35-21)29(31,32)33/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t19-/m1/s1
InChIKeyMDUUZCCCPYMWCB-LJQANCHMSA-N
XLogP5.20
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.03
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71225726) is 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC1(C(=O)N2CCC[C@@H](n3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)ncc(Cl)c43)C2)COC1.
What is the InChIKey of 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MDUUZCCCPYMWCB-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27ClF3N7O3/c1-28(14-43-15-28)27(42)39-10-2-3-19(13-39)40-24-20(30)12-36-25(34)22(24)23(38-40)16-4-6-17(7-5-16)26(41)37-21-11-18(8-9-35-21)29(31,32)33/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H2,34,36)(H,35,37,41)/t19-/m1/s1.
What are the key properties of 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 614.03 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-chloro-1-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71225726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).