N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

C28H31F2N9O2 — CID 146593933

IUPACN-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2nnn(C(F)F)n2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C28H31F2N9O2/c1-6-41-27-21(8-7-13-31-27)22-14-23(26-25(32-22)18(4)34-38(26)17(2)3)37(15-19-9-11-20(40-5)12-10-19)16-24-33-36-39(35-24)28(29)30/h7-14,17,28H,6,15-16H2,1-5H3
InChIKeyLFWTZADBQWTBSM-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.38
Rot. Bonds11

About N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (PubChem CID 146593933) has the molecular formula C28H31F2N9O2 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
PubChem CID146593933
Molecular FormulaC28H31F2N9O2
Molecular Weight563.61 g/mol
Exact Mass563.26
IUPAC NameN-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2nnn(C(F)F)n2)c2c(n1)c(C)nn2C(C)C
InChIInChI=1S/C28H31F2N9O2/c1-6-41-27-21(8-7-13-31-27)22-14-23(26-25(32-22)18(4)34-38(26)17(2)3)37(15-19-9-11-20(40-5)12-10-19)16-24-33-36-39(35-24)28(29)30/h7-14,17,28H,6,15-16H2,1-5H3
InChIKeyLFWTZADBQWTBSM-UHFFFAOYSA-N
XLogP5.38
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (CID 146593933) is N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is CCOc1ncccc1-c1cc(N(Cc2ccc(OC)cc2)Cc2nnn(C(F)F)n2)c2c(n1)c(C)nn2C(C)C.
What is the InChIKey of N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is LFWTZADBQWTBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O2/c1-6-41-27-21(8-7-13-31-27)22-14-23(26-25(32-22)18(4)34-38(26)17(2)3)37(15-19-9-11-20(40-5)12-10-19)16-24-33-36-39(35-24)28(29)30/h7-14,17,28H,6,15-16H2,1-5H3.
What are the key properties of N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 563.61 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethyl)tetrazol-5-yl]methyl]-5-(2-ethoxy-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 146593933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).