(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

C25H30F3N7O5 — CID 121352007

IUPAC(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C25H30F3N7O5/c1-13-19-21(33-20(30-13)22(36)31-14(2)25(26,27)28)35(15-6-8-34(19)10-15)23(37)32-18-9-16(5-7-29-18)38-11-17-12-39-24(3,4)40-17/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3,(H,31,36)(H,29,32,37)/t14?,15-,17?/m0/s1
InChIKeyKRMIHWUUWKSYLP-CKDBGZEDSA-N
MW565.55 g/mol
LogP3.02
Rot. Bonds6

About (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide

(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 121352007) has the molecular formula C25H30F3N7O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
PubChem CID121352007
Molecular FormulaC25H30F3N7O5
Molecular Weight565.55 g/mol
Exact Mass565.23
IUPAC Name(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C25H30F3N7O5/c1-13-19-21(33-20(30-13)22(36)31-14(2)25(26,27)28)35(15-6-8-34(19)10-15)23(37)32-18-9-16(5-7-29-18)38-11-17-12-39-24(3,4)40-17/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3,(H,31,36)(H,29,32,37)/t14?,15-,17?/m0/s1
InChIKeyKRMIHWUUWKSYLP-CKDBGZEDSA-N
XLogP3.02
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide (CID 121352007) is (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is Cc1nc(C(=O)NC(C)C(F)(F)F)nc2c1N1CC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1.
What is the InChIKey of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is KRMIHWUUWKSYLP-CKDBGZEDSA-N. The full InChI is InChI=1S/C25H30F3N7O5/c1-13-19-21(33-20(30-13)22(36)31-14(2)25(26,27)28)35(15-6-8-34(19)10-15)23(37)32-18-9-16(5-7-29-18)38-11-17-12-39-24(3,4)40-17/h5,7,9,14-15,17H,6,8,10-12H2,1-4H3,(H,31,36)(H,29,32,37)/t14?,15-,17?/m0/s1.
What are the key properties of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 565.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 121352007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).