(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide

C23H27F2N7O2 — CID 167127036

IUPAC(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
SMILESC[C@@H](C(=O)N(C)c1cnc2nc(-c3n[nH]c4c3C3C[C@@](C)(C4)C3(F)F)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C23H27F2N7O2/c1-12(32-4-6-34-7-5-32)21(33)31(3)13-8-15-19(26-11-13)28-20(27-15)18-17-14-9-22(2,23(14,24)25)10-16(17)29-30-18/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,29,30)(H,26,27,28)/t12-,14?,22-/m0/s1
InChIKeyBQVRHTRAOVWQHU-WVXNVMBRSA-N
MW471.51 g/mol
LogP2.72
Rot. Bonds4

About (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide

(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide (PubChem CID 167127036) has the molecular formula C23H27F2N7O2 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
PubChem CID167127036
Molecular FormulaC23H27F2N7O2
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
SMILESC[C@@H](C(=O)N(C)c1cnc2nc(-c3n[nH]c4c3C3C[C@@](C)(C4)C3(F)F)[nH]c2c1)N1CCOCC1
InChIInChI=1S/C23H27F2N7O2/c1-12(32-4-6-34-7-5-32)21(33)31(3)13-8-15-19(26-11-13)28-20(27-15)18-17-14-9-22(2,23(14,24)25)10-16(17)29-30-18/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,29,30)(H,26,27,28)/t12-,14?,22-/m0/s1
InChIKeyBQVRHTRAOVWQHU-WVXNVMBRSA-N
XLogP2.72
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The IUPAC name of (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide (CID 167127036) is (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The canonical SMILES for (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide is C[C@@H](C(=O)N(C)c1cnc2nc(-c3n[nH]c4c3C3C[C@@](C)(C4)C3(F)F)[nH]c2c1)N1CCOCC1.
What is the InChIKey of (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide?
The InChIKey is BQVRHTRAOVWQHU-WVXNVMBRSA-N. The full InChI is InChI=1S/C23H27F2N7O2/c1-12(32-4-6-34-7-5-32)21(33)31(3)13-8-15-19(26-11-13)28-20(27-15)18-17-14-9-22(2,23(14,24)25)10-16(17)29-30-18/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,29,30)(H,26,27,28)/t12-,14?,22-/m0/s1.
What are the key properties of (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide?
(2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide has a molecular weight of 471.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-1H-imidazo[4,5-b]pyridin-6-yl]-N-methyl-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 167127036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).