6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C42H39ClF3N7O3 — CID 165405721

IUPAC6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5C(c3cccnc3N)C3CC3)n2)cc1
InChIInChI=1S/C42H39ClF3N7O3/c1-24-19-33(52(21-25-6-12-28(54-2)13-7-25)22-26-8-14-29(55-3)15-9-26)51-37(35(24)42(44,45)46)31-20-32-34-39(36(31)43)56-18-17-53(41(34)50-23-49-32)38(27-10-11-27)30-5-4-16-48-40(30)47/h4-9,12-16,19-20,23,27,38H,10-11,17-18,21-22H2,1-3H3,(H2,47,48)
InChIKeyOJYPTUUQXMKVKF-UHFFFAOYSA-N
MW782.27 g/mol
LogP9.22
Rot. Bonds11

About 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 165405721) has the molecular formula C42H39ClF3N7O3 and a molecular weight of 782.27 g/mol. Its IUPAC name is 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID165405721
Molecular FormulaC42H39ClF3N7O3
Molecular Weight782.27 g/mol
Exact Mass781.28
IUPAC Name6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5C(c3cccnc3N)C3CC3)n2)cc1
InChIInChI=1S/C42H39ClF3N7O3/c1-24-19-33(52(21-25-6-12-28(54-2)13-7-25)22-26-8-14-29(55-3)15-9-26)51-37(35(24)42(44,45)46)31-20-32-34-39(36(31)43)56-18-17-53(41(34)50-23-49-32)38(27-10-11-27)30-5-4-16-48-40(30)47/h4-9,12-16,19-20,23,27,38H,10-11,17-18,21-22H2,1-3H3,(H2,47,48)
InChIKeyOJYPTUUQXMKVKF-UHFFFAOYSA-N
XLogP9.22
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.27
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 165405721) is 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4ncnc5c4c(c3Cl)OCCN5C(c3cccnc3N)C3CC3)n2)cc1.
What is the InChIKey of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is OJYPTUUQXMKVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClF3N7O3/c1-24-19-33(52(21-25-6-12-28(54-2)13-7-25)22-26-8-14-29(55-3)15-9-26)51-37(35(24)42(44,45)46)31-20-32-34-39(36(31)43)56-18-17-53(41(34)50-23-49-32)38(27-10-11-27)30-5-4-16-48-40(30)47/h4-9,12-16,19-20,23,27,38H,10-11,17-18,21-22H2,1-3H3,(H2,47,48).
What are the key properties of 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 782.27 g/mol, XLogP of 9.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[13-[(2-amino-3-pyridinyl)-cyclopropylmethyl]-8-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 165405721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).